# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_4_55
_database_code_depnum_ccdc_archive 'CCDC 2313400'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   8.7624(18)
_cell_length_b                   8.7624(18)
_cell_length_c                   9.342(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     717.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    293
_cell_measurement_temperature    293
_cell_measurement_pressure       4550000(30000)
_cell_measurement_theta_max      20.1300
_cell_measurement_theta_min      3.1780
_exptl_absorpt_coefficient_mu    38.431
_exptl_absorpt_correction_T_max  0.03016
_exptl_absorpt_correction_T_min  0.01099
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 4.55(3) GPa
(4550000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.641
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.052
_exptl_crystal_size_rad          0.06
_exptl_crystal_pressure_history  
'Previously applied pressure - 1.13 GPa; 2.66 GPa; 3.84 GPa; 4.13 GPa.'
_diffrn_reflns_number            3078
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.689
_diffrn_reflns_Laue_measured_fraction_max 0.571
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_point_group_measured_fraction_full 0.689
_diffrn_reflns_point_group_measured_fraction_max 0.571
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.152
_diffrn_reflns_theta_min         3.188
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.689
_diffrn_measured_fraction_theta_max 0.571
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                202
_reflns_number_total             295
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.629
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         295
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+16.9152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1679
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0454(9) Uani 1 8 d S T P . .
Cs1 Cs 0.8536(2) 0.6464(2) 0.750000 0.0479(9) Uani 1 2 d S T P . .
Br3 Br 0.3651(4) 0.1790(5) 0.500000 0.0477(11) Uani 1 2 d S T P . .
Br5 Br 0.500000 0.500000 0.8114(5) 0.0477(14) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs1 4.0864(10) 3_655 ?
Pb1 Cs1 4.0864(10) 12_656 ?
Pb1 Cs1 4.0864(10) 10_556 ?
Pb1 Cs1 4.0864(10) 11_566 ?
Pb1 Cs1 4.0864(10) 2_665 ?
Pb1 Cs1 4.0864(10) 9_666 ?
Pb1 Br3 3.051(4) 3_655 ?
Pb1 Br3 3.051(4) 11_566 ?
Pb1 Br3 3.051(4) 9_666 ?
Pb1 Br3 3.051(4) . ?
Pb1 Br5 2.909(5) 9_666 ?
Pb1 Br5 2.909(5) . ?
Cs1 Cs1 3.629(5) 2_765 ?
Cs1 Cs1 4.6708(12) 10_556 ?
Cs1 Br3 3.687(4) 11_666 ?
Cs1 Br3 3.687(4) 13_666 ?
Cs1 Br3 3.386(4) 7_556 ?
Cs1 Br3 3.407(3) 5_656 ?
Cs1 Br3 3.386(4) 9_666 ?
Cs1 Br3 3.407(3) 3_655 ?
Cs1 Br5 3.4020(14) 5_656 ?
Cs1 Br5 3.4020(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs1 Pb1 Cs1 109.063(11) 9_666 3_655 ?
Cs1 Pb1 Cs1 109.063(12) 3_655 10_556 ?
Cs1 Pb1 Cs1 69.71(2) 3_655 12_656 ?
Cs1 Pb1 Cs1 70.937(11) 9_666 11_566 ?
Cs1 Pb1 Cs1 180.0 2_665 10_556 ?
Cs1 Pb1 Cs1 180.0 3_655 11_566 ?
Cs1 Pb1 Cs1 110.29(2) 9_666 10_556 ?
Cs1 Pb1 Cs1 109.063(12) 2_665 12_656 ?
Cs1 Pb1 Cs1 70.937(12) 11_566 10_556 ?
Cs1 Pb1 Cs1 69.71(2) 9_666 2_665 ?
Cs1 Pb1 Cs1 70.937(12) 9_666 12_656 ?
Cs1 Pb1 Cs1 70.937(12) 3_655 2_665 ?
Cs1 Pb1 Cs1 110.29(2) 11_566 12_656 ?
Cs1 Pb1 Cs1 109.063(12) 11_566 2_665 ?
Cs1 Pb1 Cs1 70.937(12) 10_556 12_656 ?
Br3 Pb1 Cs1 54.33(6) . 2_665 ?
Br3 Pb1 Cs1 54.33(6) 11_566 12_656 ?
Br3 Pb1 Cs1 54.74(6) . 11_566 ?
Br3 Pb1 Cs1 125.67(6) 9_666 2_665 ?
Br3 Pb1 Cs1 125.67(6) 9_666 9_666 ?
Br3 Pb1 Cs1 54.74(6) 11_566 2_665 ?
Br3 Pb1 Cs1 125.26(6) . 12_656 ?
Br3 Pb1 Cs1 125.26(6) 3_655 9_666 ?
Br3 Pb1 Cs1 125.67(6) 11_566 11_566 ?
Br3 Pb1 Cs1 125.26(6) . 3_655 ?
Br3 Pb1 Cs1 54.33(6) . 9_666 ?
Br3 Pb1 Cs1 54.74(6) 9_666 3_655 ?
Br3 Pb1 Cs1 125.26(6) 9_666 11_566 ?
Br3 Pb1 Cs1 54.33(6) 11_566 3_655 ?
Br3 Pb1 Cs1 54.74(6) 9_666 12_656 ?
Br3 Pb1 Cs1 54.33(6) 9_666 10_556 ?
Br3 Pb1 Cs1 125.67(6) 3_655 12_656 ?
Br3 Pb1 Cs1 125.26(6) 11_566 10_556 ?
Br3 Pb1 Cs1 54.33(6) 3_655 11_566 ?
Br3 Pb1 Cs1 54.74(6) 3_655 10_556 ?
Br3 Pb1 Cs1 54.74(6) 11_566 9_666 ?
Br3 Pb1 Cs1 125.67(6) 3_655 3_655 ?
Br3 Pb1 Cs1 125.26(6) 3_655 2_665 ?
Br3 Pb1 Cs1 125.67(6) . 10_556 ?
Br3 Pb1 Br3 90.0 9_666 3_655 ?
Br3 Pb1 Br3 90.0 9_666 11_566 ?
Br3 Pb1 Br3 180.0 11_566 3_655 ?
Br3 Pb1 Br3 180.0 . 9_666 ?
Br3 Pb1 Br3 90.0 . 3_655 ?
Br3 Pb1 Br3 90.0 . 11_566 ?
Br5 Pb1 Cs1 55.145(11) 9_666 10_556 ?
Br5 Pb1 Cs1 124.855(11) . 11_566 ?
Br5 Pb1 Cs1 124.855(11) 9_666 3_655 ?
Br5 Pb1 Cs1 124.855(11) . 9_666 ?
Br5 Pb1 Cs1 55.145(12) . 3_655 ?
Br5 Pb1 Cs1 55.145(11) . 2_665 ?
Br5 Pb1 Cs1 124.855(11) . 12_656 ?
Br5 Pb1 Cs1 124.855(11) . 10_556 ?
Br5 Pb1 Cs1 124.855(11) 9_666 2_665 ?
Br5 Pb1 Cs1 55.145(12) 9_666 11_566 ?
Br5 Pb1 Cs1 55.145(11) 9_666 12_656 ?
Br5 Pb1 Cs1 55.145(11) 9_666 9_666 ?
Br5 Pb1 Br3 90.0 . 9_666 ?
Br5 Pb1 Br3 90.0 . 11_566 ?
Br5 Pb1 Br3 90.0 9_666 9_666 ?
Br5 Pb1 Br3 90.0 9_666 3_655 ?
Br5 Pb1 Br3 90.0 . . ?
Br5 Pb1 Br3 90.0 . 3_655 ?
Br5 Pb1 Br3 90.0 9_666 11_566 ?
Br5 Pb1 Br3 90.0 9_666 . ?
Br5 Pb1 Br5 180.0 9_666 . ?
Pb1 Cs1 Pb1 143.39(6) 5_656 . ?
Pb1 Cs1 Cs1 55.145(12) . 10_556 ?
Pb1 Cs1 Cs1 124.854(11) 5_656 10_556 ?
Cs1 Cs1 Pb1 108.31(3) 2_765 . ?
Cs1 Cs1 Pb1 108.31(3) 2_765 5_656 ?
Cs1 Cs1 Cs1 90.0 2_765 10_556 ?
Cs1 Cs1 Br3 55.51(6) 2_765 13_666 ?
Cs1 Cs1 Br3 55.51(6) 2_765 11_666 ?
Br3 Cs1 Pb1 47.05(7) 7_556 5_656 ?
Br3 Cs1 Pb1 47.05(7) 9_666 . ?
Br3 Cs1 Pb1 103.26(8) 9_666 5_656 ?
Br3 Cs1 Pb1 165.11(7) 5_656 . ?
Br3 Cs1 Pb1 46.97(7) 5_656 5_656 ?
Br3 Cs1 Pb1 98.05(5) 13_666 . ?
Br3 Cs1 Pb1 102.46(5) 13_666 5_656 ?
Br3 Cs1 Pb1 102.46(5) 11_666 . ?
Br3 Cs1 Pb1 98.05(5) 11_666 5_656 ?
Br3 Cs1 Pb1 165.11(7) 3_655 5_656 ?
Br3 Cs1 Pb1 103.26(8) 7_556 . ?
Br3 Cs1 Pb1 46.97(7) 3_655 . ?
Br3 Cs1 Cs1 133.60(6) 7_556 10_556 ?
Br3 Cs1 Cs1 63.11(8) 5_656 2_765 ?
Br3 Cs1 Cs1 50.70(5) 11_666 10_556 ?
Br3 Cs1 Cs1 46.40(6) 9_666 10_556 ?
Br3 Cs1 Cs1 129.30(5) 13_666 10_556 ?
Br3 Cs1 Cs1 133.27(5) 5_656 10_556 ?
Br3 Cs1 Cs1 46.74(5) 3_655 10_556 ?
Br3 Cs1 Cs1 63.11(8) 3_655 2_765 ?
Br3 Cs1 Cs1 136.02(6) 9_666 2_765 ?
Br3 Cs1 Cs1 136.02(6) 7_556 2_765 ?
Br3 Cs1 Br3 82.93(8) 5_656 11_666 ?
Br3 Cs1 Br3 87.96(12) 7_556 9_666 ?
Br3 Cs1 Br3 90.76(9) 9_666 11_666 ?
Br3 Cs1 Br3 67.10(10) 3_655 11_666 ?
Br3 Cs1 Br3 143.29(7) 9_666 13_666 ?
Br3 Cs1 Br3 111.02(13) 13_666 11_666 ?
Br3 Cs1 Br3 126.23(15) 5_656 3_655 ?
Br3 Cs1 Br3 78.85(11) 7_556 5_656 ?
Br3 Cs1 Br3 90.76(9) 7_556 13_666 ?
Br3 Cs1 Br3 147.59(5) 9_666 5_656 ?
Br3 Cs1 Br3 67.10(10) 5_656 13_666 ?
Br3 Cs1 Br3 147.59(5) 7_556 3_655 ?
Br3 Cs1 Br3 143.29(7) 7_556 11_666 ?
Br3 Cs1 Br3 78.85(11) 9_666 3_655 ?
Br3 Cs1 Br3 82.93(8) 3_655 13_666 ?
Br3 Cs1 Br5 71.69(9) 7_556 . ?
Br3 Cs1 Br5 76.77(9) 9_666 . ?
Br3 Cs1 Br5 71.69(9) 9_666 5_656 ?
Br3 Cs1 Br5 76.77(9) 7_556 5_656 ?
Br5 Cs1 Pb1 118.39(7) 5_656 . ?
Br5 Cs1 Pb1 44.56(8) 5_656 5_656 ?
Br5 Cs1 Pb1 44.56(8) . . ?
Br5 Cs1 Pb1 118.39(7) . 5_656 ?
Br5 Cs1 Cs1 80.30(7) 5_656 10_556 ?
Br5 Cs1 Cs1 112.17(4) 5_656 2_765 ?
Br5 Cs1 Cs1 112.17(4) . 2_765 ?
Br5 Cs1 Cs1 99.70(7) . 10_556 ?
Br5 Cs1 Br3 76.49(9) . 3_655 ?
Br5 Cs1 Br3 125.09(9) . 5_656 ?
Br5 Cs1 Br3 68.07(8) 5_656 11_666 ?
Br5 Cs1 Br3 143.20(8) 5_656 13_666 ?
Br5 Cs1 Br3 125.09(9) 5_656 3_655 ?
Br5 Cs1 Br3 68.07(8) . 13_666 ?
Br5 Cs1 Br3 76.49(9) 5_656 5_656 ?
Br5 Cs1 Br3 143.20(8) . 11_666 ?
Br5 Cs1 Br5 135.67(8) 5_656 . ?
Pb1 Br3 Cs1 78.29(9) . 4_565 ?
Pb1 Br3 Cs1 78.62(8) . 2_665 ?
Pb1 Br3 Cs1 136.35(7) . 12_646 ?
Pb1 Br3 Cs1 136.35(7) . 3_645 ?
Pb1 Br3 Cs1 78.29(9) . 11_566 ?
Pb1 Br3 Cs1 78.62(8) . 9_666 ?
Cs1 Br3 Cs1 88.54(4) 9_666 11_566 ?
Cs1 Br3 Cs1 88.54(4) 2_665 4_565 ?
Cs1 Br3 Cs1 112.90(10) 11_566 3_645 ?
Cs1 Br3 Cs1 156.91(14) 2_665 11_566 ?
Cs1 Br3 Cs1 84.09(5) 2_665 3_645 ?
Cs1 Br3 Cs1 86.53(10) 4_565 11_566 ?
Cs1 Br3 Cs1 61.38(7) 11_566 12_646 ?
Cs1 Br3 Cs1 87.21(11) 9_666 2_665 ?
Cs1 Br3 Cs1 140.41(13) 9_666 3_645 ?
Cs1 Br3 Cs1 84.09(5) 9_666 12_646 ?
Cs1 Br3 Cs1 61.38(8) 4_565 3_645 ?
Cs1 Br3 Cs1 140.41(13) 2_665 12_646 ?
Cs1 Br3 Cs1 78.60(9) 12_646 3_645 ?
Cs1 Br3 Cs1 112.90(10) 4_565 12_646 ?
Cs1 Br3 Cs1 156.91(14) 9_666 4_565 ?
Pb1 Br5 Cs1 80.30(7) . 2_665 ?
Pb1 Br5 Cs1 80.30(7) . 3_655 ?
Pb1 Br5 Cs1 80.30(7) . 4_565 ?
Pb1 Br5 Cs1 80.30(7) . . ?
Cs1 Br5 Cs1 88.37(2) 4_565 . ?
Cs1 Br5 Cs1 160.59(15) 4_565 3_655 ?
Cs1 Br5 Cs1 160.59(15) 2_665 . ?
Cs1 Br5 Cs1 88.37(2) 2_665 4_565 ?
Cs1 Br5 Cs1 88.37(2) 3_655 . ?
Cs1 Br5 Cs1 88.37(2) 2_665 3_655 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_1_59
_database_code_depnum_ccdc_archive 'CCDC 2313401'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.2021(12)
_cell_length_b                   13.2021(12)
_cell_length_c                   16.841(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2542.1(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    964
_cell_measurement_temperature    293
_cell_measurement_pressure       1590000(30000)
_cell_measurement_theta_min      2.9890
_cell_measurement_theta_max      22.3790
_exptl_absorpt_coefficient_mu    32.504
_exptl_absorpt_correction_T_min  0.04804
_exptl_absorpt_correction_T_max  0.07466
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 1.59(3) GPa
(1590000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.775
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  
'Previously applied pressure - 0.37 GPa; 0.93 GPa; 0.23 GPa; 0.79 GPa; 1.25 GPa; 1.43 GPa.'
_diffrn_reflns_number            4035
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.654
_diffrn_reflns_Laue_measured_fraction_max 0.501
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_point_group_measured_fraction_full 0.654
_diffrn_reflns_point_group_measured_fraction_max 0.501
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.499
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.654
_diffrn_measured_fraction_theta_max 0.501
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_total             397
_reflns_number_gt                296
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         397
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0363P)²+115.3394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.0913
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.3333 0.6667 0.1667 0.0330(6) Uani 1 6 d S . .
Cs3 Cs 0.0000 0.62170(12) 0.2500 0.0411(6) Uani 1 2 d S . .
Br4 Br 0.36530(15) 0.50001(15) 0.06355(13) 0.0420(6) Uani 1 1 d . . .
Cs1 Cs 0.3333 0.6667 -0.0833 0.0600(11) Uani 1 6 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br4 2.9939(19) 27 ?
Pb1 Br4 2.9939(19) 3_565 ?
Pb1 Br4 2.9939(19) 2_665 ?
Pb1 Br4 2.9939(19) . ?
Pb1 Br4 2.9939(19) 26_455 ?
Pb1 Br4 2.9940(19) 25_565 ?
Pb1 Cs1 4.2103(6) . ?
Pb1 Cs1 4.2103(6) 25_565 ?
Pb1 Cs3 4.3675(7) 25_565 ?
Pb1 Cs3 4.3676(7) 27 ?
Pb1 Cs3 4.3676(7) 3_565 ?
Pb1 Cs3 4.3676(7) . ?
Cs3 Br4 3.5539(18) 36_455 ?
Cs3 Br4 3.5539(18) 25_565 ?
Cs3 Br4 3.570(2) 3_565 ?
Cs3 Br4 3.570(2) 5_565 ?
Cs3 Br4 3.595(2) 18_554 ?
Cs3 Br4 3.595(2) 7_455 ?
Cs3 Br4 3.679(2) 26_455 ?
Cs3 Br4 3.679(2) 34 ?
Cs3 Pb1 4.3676(7) 4_455 ?
Cs3 Cs1 4.9944(16) 7_455 ?
Cs3 Cs3 4.9984(6) 27 ?
Br4 Cs1 3.474(2) . ?
Br4 Cs3 3.5539(18) 25_565 ?
Br4 Cs3 3.570(2) 2_665 ?
Br4 Cs3 3.595(2) 13_544 ?
Br4 Cs3 3.679(2) 27 ?
Cs1 Br4 3.474(2) 12_554 ?
Cs1 Br4 3.474(2) 11_564 ?
Cs1 Br4 3.474(2) 2_665 ?
Cs1 Br4 3.474(2) 3_565 ?
Cs1 Br4 3.474(2) 10_454 ?
Cs1 Pb1 4.2103(6) 10_454 ?
Cs1 Cs3 4.9943(16) 15_454 ?
Cs1 Cs3 4.9943(16) 14_664 ?
Cs1 Cs3 4.9944(16) 13_544 ?
Cs1 Cs3 4.9985(6) 25_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br4 Pb1 Br4 180.0 27 3_565 ?
Br4 Pb1 Br4 90.27(6) 27 2_665 ?
Br4 Pb1 Br4 89.73(6) 3_565 2_665 ?
Br4 Pb1 Br4 90.27(6) 27 . ?
Br4 Pb1 Br4 89.73(6) 3_565 . ?
Br4 Pb1 Br4 89.73(6) 2_665 . ?
Br4 Pb1 Br4 89.73(6) 27 26_455 ?
Br4 Pb1 Br4 90.27(6) 3_565 26_455 ?
Br4 Pb1 Br4 180.0 2_665 26_455 ?
Br4 Pb1 Br4 90.27(6) . 26_455 ?
Br4 Pb1 Br4 89.73(6) 27 25_565 ?
Br4 Pb1 Br4 90.27(6) 3_565 25_565 ?
Br4 Pb1 Br4 90.27(6) 2_665 25_565 ?
Br4 Pb1 Br4 180.00(7) . 25_565 ?
Br4 Pb1 Br4 89.73(6) 26_455 25_565 ?
Br4 Pb1 Cs1 125.46(4) 27 . ?
Br4 Pb1 Cs1 54.55(4) 3_565 . ?
Br4 Pb1 Cs1 54.55(4) 2_665 . ?
Br4 Pb1 Cs1 54.55(4) . . ?
Br4 Pb1 Cs1 125.45(4) 26_455 . ?
Br4 Pb1 Cs1 125.45(4) 25_565 . ?
Br4 Pb1 Cs1 54.55(4) 27 25_565 ?
Br4 Pb1 Cs1 125.45(4) 3_565 25_565 ?
Br4 Pb1 Cs1 125.45(4) 2_665 25_565 ?
Br4 Pb1 Cs1 125.45(4) . 25_565 ?
Br4 Pb1 Cs1 54.55(4) 26_455 25_565 ?
Br4 Pb1 Cs1 54.55(4) 25_565 25_565 ?
Cs1 Pb1 Cs1 180.0 . 25_565 ?
Br4 Pb1 Cs3 54.22(4) 27 25_565 ?
Br4 Pb1 Cs3 125.79(4) 3_565 25_565 ?
Br4 Pb1 Cs3 56.31(4) 2_665 25_565 ?
Br4 Pb1 Cs3 53.90(4) . 25_565 ?
Br4 Pb1 Cs3 123.69(4) 26_455 25_565 ?
Br4 Pb1 Cs3 126.10(4) 25_565 25_565 ?
Cs1 Pb1 Cs3 71.257(4) . 25_565 ?
Cs1 Pb1 Cs3 108.744(4) 25_565 25_565 ?
Br4 Pb1 Cs3 126.10(4) 27 27 ?
Br4 Pb1 Cs3 53.90(4) 3_565 27 ?
Br4 Pb1 Cs3 125.79(4) 2_665 27 ?
Br4 Pb1 Cs3 56.31(4) . 27 ?
Br4 Pb1 Cs3 54.22(4) 26_455 27 ?
Br4 Pb1 Cs3 123.69(4) 25_565 27 ?
Cs1 Pb1 Cs3 71.257(4) . 27 ?
Cs1 Pb1 Cs3 108.743(4) 25_565 27 ?
Cs3 Pb1 Cs3 110.191(4) 25_565 27 ?
Br4 Pb1 Cs3 53.90(4) 27 3_565 ?
Br4 Pb1 Cs3 126.10(4) 3_565 3_565 ?
Br4 Pb1 Cs3 54.22(4) 2_665 3_565 ?
Br4 Pb1 Cs3 123.69(4) . 3_565 ?
Br4 Pb1 Cs3 125.78(4) 26_455 3_565 ?
Br4 Pb1 Cs3 56.31(4) 25_565 3_565 ?
Cs1 Pb1 Cs3 108.743(4) . 3_565 ?
Cs1 Pb1 Cs3 71.257(4) 25_565 3_565 ?
Cs3 Pb1 Cs3 69.810(4) 25_565 3_565 ?
Cs3 Pb1 Cs3 180.0 27 3_565 ?
Br4 Pb1 Cs3 125.78(4) 27 . ?
Br4 Pb1 Cs3 54.22(4) 3_565 . ?
Br4 Pb1 Cs3 123.69(4) 2_665 . ?
Br4 Pb1 Cs3 126.10(4) . . ?
Br4 Pb1 Cs3 56.31(4) 26_455 . ?
Br4 Pb1 Cs3 53.90(4) 25_565 . ?
Cs1 Pb1 Cs3 108.743(4) . . ?
Cs1 Pb1 Cs3 71.256(4) 25_565 . ?
Cs3 Pb1 Cs3 180.0 25_565 . ?
Cs3 Pb1 Cs3 69.810(4) 27 . ?
Cs3 Pb1 Cs3 110.189(4) 3_565 . ?
Br4 Cs3 Br4 153.83(7) 36_455 25_565 ?
Br4 Cs3 Br4 112.41(6) 36_455 3_565 ?
Br4 Cs3 Br4 73.13(6) 25_565 3_565 ?
Br4 Cs3 Br4 73.12(6) 36_455 5_565 ?
Br4 Cs3 Br4 112.41(6) 25_565 5_565 ?
Br4 Cs3 Br4 156.81(7) 3_565 5_565 ?
Br4 Cs3 Br4 70.99(5) 36_455 18_554 ?
Br4 Cs3 Br4 90.02(4) 25_565 18_554 ?
Br4 Cs3 Br4 65.36(5) 3_565 18_554 ?
Br4 Cs3 Br4 134.89(4) 5_565 18_554 ?
Br4 Cs3 Br4 90.02(4) 36_455 7_455 ?
Br4 Cs3 Br4 70.99(5) 25_565 7_455 ?
Br4 Cs3 Br4 134.89(4) 3_565 7_455 ?
Br4 Cs3 Br4 65.36(5) 5_565 7_455 ?
Br4 Cs3 Br4 88.14(7) 18_554 7_455 ?
Br4 Cs3 Br4 134.69(4) 36_455 26_455 ?
Br4 Cs3 Br4 71.45(5) 25_565 26_455 ?
Br4 Cs3 Br4 71.65(6) 3_565 26_455 ?
Br4 Cs3 Br4 88.44(5) 5_565 26_455 ?
Br4 Cs3 Br4 136.56(6) 18_554 26_455 ?
Br4 Cs3 Br4 119.74(2) 7_455 26_455 ?
Br4 Cs3 Br4 71.45(5) 36_455 34 ?
Br4 Cs3 Br4 134.69(4) 25_565 34 ?
Br4 Cs3 Br4 88.44(5) 3_565 34 ?
Br4 Cs3 Br4 71.65(6) 5_565 34 ?
Br4 Cs3 Br4 119.74(2) 18_554 34 ?
Br4 Cs3 Br4 136.56(6) 7_455 34 ?
Br4 Cs3 Br4 63.46(6) 26_455 34 ?
Br4 Cs3 Pb1 154.05(4) 36_455 . ?
Br4 Cs3 Pb1 42.90(3) 25_565 . ?
Br4 Cs3 Pb1 42.86(3) 3_565 . ?
Br4 Cs3 Pb1 125.81(4) 5_565 . ?
Br4 Cs3 Pb1 97.58(3) 18_554 . ?
Br4 Cs3 Pb1 113.37(3) 7_455 . ?
Br4 Cs3 Pb1 42.62(3) 26_455 . ?
Br4 Cs3 Pb1 96.32(4) 34 . ?
Br4 Cs3 Pb1 42.90(3) 36_455 4_455 ?
Br4 Cs3 Pb1 154.05(4) 25_565 4_455 ?
Br4 Cs3 Pb1 125.81(4) 3_565 4_455 ?
Br4 Cs3 Pb1 42.86(3) 5_565 4_455 ?
Br4 Cs3 Pb1 113.37(3) 18_554 4_455 ?
Br4 Cs3 Pb1 97.58(3) 7_455 4_455 ?
Br4 Cs3 Pb1 96.32(4) 26_455 4_455 ?
Br4 Cs3 Pb1 42.62(3) 34 4_455 ?
Pb1 Cs3 Pb1 136.83(4) . 4_455 ?
Br4 Cs3 Cs1 76.92(4) 36_455 7_455 ?
Br4 Cs3 Cs1 76.92(4) 25_565 7_455 ?
Br4 Cs3 Cs1 101.60(4) 3_565 7_455 ?
Br4 Cs3 Cs1 101.60(4) 5_565 7_455 ?
Br4 Cs3 Cs1 44.07(4) 18_554 7_455 ?
Br4 Cs3 Cs1 44.07(4) 7_455 7_455 ?
Br4 Cs3 Cs1 148.27(3) 26_455 7_455 ?
Br4 Cs3 Cs1 148.27(3) 34 7_455 ?
Pb1 Cs3 Cs1 111.585(19) . 7_455 ?
Pb1 Cs3 Cs1 111.584(19) 4_455 7_455 ?
Br4 Cs3 Cs3 103.47(5) 36_455 27 ?
Br4 Cs3 Cs3 97.98(3) 25_565 27 ?
Br4 Cs3 Cs3 45.31(3) 3_565 27 ?
Br4 Cs3 Cs3 111.91(5) 5_565 27 ?
Br4 Cs3 Cs3 102.35(4) 18_554 27 ?
Br4 Cs3 Cs3 164.98(3) 7_455 27 ?
Br4 Cs3 Cs3 45.51(3) 26_455 27 ?
Br4 Cs3 Cs3 45.90(4) 34 27 ?
Pb1 Cs3 Cs3 55.095(2) . 27 ?
Pb1 Cs3 Cs3 88.17(3) 4_455 27 ?
Cs1 Cs3 Cs3 145.189(9) 7_455 27 ?
Pb1 Br4 Cs1 80.86(4) . . ?
Pb1 Br4 Cs3 83.20(5) . 25_565 ?
Cs1 Br4 Cs3 90.67(5) . 25_565 ?
Pb1 Br4 Cs3 82.92(5) . 2_665 ?
Cs1 Br4 Cs3 163.69(6) . 2_665 ?
Cs3 Br4 Cs3 89.11(5) 25_565 2_665 ?
Pb1 Br4 Cs3 164.88(7) . 13_544 ?
Cs1 Br4 Cs3 89.89(6) . 13_544 ?
Cs3 Br4 Cs3 109.01(5) 25_565 13_544 ?
Cs3 Br4 Cs3 105.59(4) 2_665 13_544 ?
Pb1 Br4 Cs3 81.07(4) . 27 ?
Cs1 Br4 Cs3 88.62(4) . 27 ?
Cs3 Br4 Cs3 164.17(6) 25_565 27 ?
Cs3 Br4 Cs3 87.17(4) 2_665 27 ?
Cs3 Br4 Cs3 86.81(4) 13_544 27 ?
Br4 Cs1 Br4 74.89(5) 12_554 11_564 ?
Br4 Cs1 Br4 150.34(6) 12_554 2_665 ?
Br4 Cs1 Br4 92.08(6) 11_564 2_665 ?
Br4 Cs1 Br4 128.02(6) 12_554 3_565 ?
Br4 Cs1 Br4 150.34(6) 11_564 3_565 ?
Br4 Cs1 Br4 74.89(5) 2_665 3_565 ?
Br4 Cs1 Br4 92.08(6) 12_554 . ?
Br4 Cs1 Br4 128.02(6) 11_564 . ?
Br4 Cs1 Br4 74.89(5) 2_665 . ?
Br4 Cs1 Br4 74.89(5) 3_565 . ?
Br4 Cs1 Br4 74.89(5) 12_554 10_454 ?
Br4 Cs1 Br4 74.89(5) 11_564 10_454 ?
Br4 Cs1 Br4 128.02(6) 2_665 10_454 ?
Br4 Cs1 Br4 92.08(6) 3_565 10_454 ?
Br4 Cs1 Br4 150.34(6) . 10_454 ?
Br4 Cs1 Pb1 44.59(3) 12_554 10_454 ?
Br4 Cs1 Pb1 44.59(3) 11_564 10_454 ?
Br4 Cs1 Pb1 135.41(3) 2_665 10_454 ?
Br4 Cs1 Pb1 135.41(3) 3_565 10_454 ?
Br4 Cs1 Pb1 135.41(3) . 10_454 ?
Br4 Cs1 Pb1 44.59(3) 10_454 10_454 ?
Br4 Cs1 Pb1 135.41(3) 12_554 . ?
Br4 Cs1 Pb1 135.41(3) 11_564 . ?
Br4 Cs1 Pb1 44.59(3) 2_665 . ?
Br4 Cs1 Pb1 44.59(3) 3_565 . ?
Br4 Cs1 Pb1 44.59(3) . . ?
Br4 Cs1 Pb1 135.41(3) 10_454 . ?
Pb1 Cs1 Pb1 180.0 10_454 . ?
Br4 Cs1 Cs3 104.83(3) 12_554 15_454 ?
Br4 Cs1 Cs3 115.99(3) 11_564 15_454 ?
Br4 Cs1 Cs3 104.83(3) 2_665 15_454 ?
Br4 Cs1 Cs3 46.04(3) 3_565 15_454 ?
Br4 Cs1 Cs3 115.99(3) . 15_454 ?
Br4 Cs1 Cs3 46.04(3) 10_454 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Br4 Cs1 Cs3 115.99(3) 12_554 14_664 ?
Br4 Cs1 Cs3 46.04(3) 11_564 14_664 ?
Br4 Cs1 Cs3 46.04(3) 2_665 14_664 ?
Br4 Cs1 Cs3 115.99(3) 3_565 14_664 ?
Br4 Cs1 Cs3 104.83(3) . 14_664 ?
Br4 Cs1 Cs3 104.83(3) 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Cs3 Cs1 Cs3 120.0 15_454 14_664 ?
Br4 Cs1 Cs3 46.04(3) 12_554 13_544 ?
Br4 Cs1 Cs3 104.83(3) 11_564 13_544 ?
Br4 Cs1 Cs3 115.99(3) 2_665 13_544 ?
Br4 Cs1 Cs3 104.83(3) 3_565 13_544 ?
Br4 Cs1 Cs3 46.04(3) . 13_544 ?
Br4 Cs1 Cs3 115.99(3) 10_454 13_544 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Br4 Cs1 Cs3 104.89(3) 12_554 25_565 ?
Br4 Cs1 Cs3 89.07(3) 11_564 25_565 ?
Br4 Cs1 Cs3 47.37(3) 2_665 25_565 ?
Br4 Cs1 Cs3 100.42(3) 3_565 25_565 ?
Br4 Cs1 Cs3 45.31(3) . 25_565 ?
Br4 Cs1 Cs3 163.53(3) 10_454 25_565 ?
Pb1 Cs1 Cs3 124.164(6) 10_454 25_565 ?
Pb1 Cs1 Cs3 55.837(6) . 25_565 ?
Cs3 Cs1 Cs3 145.188(9) 15_454 25_565 ?
Cs3 Cs1 Cs3 60.027(14) 14_664 25_565 ?
Cs3 Cs1 Cs3 71.250(17) 13_544 25_565 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_1_78
_database_code_depnum_ccdc_archive 'CCDC 2313402'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.1776(13)
_cell_length_b                   13.1776(13)
_cell_length_c                   16.817(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2529.0(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    975
_cell_measurement_temperature    293
_cell_measurement_pressure       1780000(30000)
_cell_measurement_theta_max      25.7300
_cell_measurement_theta_min      2.9840
_exptl_absorpt_coefficient_mu    32.698
_exptl_absorpt_correction_T_max  0.07424
_exptl_absorpt_correction_T_min  0.04759
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 1.78(3) GPa
(1780000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.80
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  
'Previously applied pressure - 0.37 GPa; 0.93 GPa; 0.23 GPa; 0.79 GPa; 1.25 GPa; 1.43 GPa; 1.59 GPa.'
_diffrn_reflns_number            4056
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.661
_diffrn_reflns_Laue_measured_fraction_max 0.501
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_point_group_measured_fraction_full 0.661
_diffrn_reflns_point_group_measured_fraction_max 0.501
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.553
_diffrn_reflns_theta_min         3.009
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.661
_diffrn_measured_fraction_theta_max 0.501
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                303
_reflns_number_total             398
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         398
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+121.6406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1000
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0320(5) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62136(11) 0.250000 0.0397(6) Uani 1 2 d S T P . .
Br4 Br 0.36545(15) 0.49997(14) 0.06331(13) 0.0407(6) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0590(10) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.3580(7) . ?
Pb1 Cs3 4.3580(7) 27 ?
Pb1 Cs3 4.3580(7) 3_565 ?
Pb1 Cs3 4.3581(7) 26_455 ?
Pb1 Br4 2.9926(18) 2_665 ?
Pb1 Br4 2.9926(18) 27 ?
Pb1 Br4 2.9926(18) 3_565 ?
Pb1 Br4 2.9926(18) . ?
Pb1 Br4 2.9926(18) 25_565 ?
Pb1 Br4 2.9926(18) 26_455 ?
Pb1 Cs1 4.2042(6) 25_565 ?
Pb1 Cs1 4.2042(6) . ?
Cs3 Cs3 4.9883(6) 33 ?
Cs3 Cs3 4.9883(6) 27 ?
Cs3 Br4 3.589(2) 7_455 ?
Cs3 Br4 3.5475(17) 25_565 ?
Cs3 Br4 3.670(2) 26_455 ?
Cs3 Br4 3.670(2) 34 ?
Cs3 Br4 3.567(2) 5_565 ?
Cs3 Br4 3.567(2) 3_565 ?
Cs3 Br4 3.5475(17) 36_455 ?
Cs3 Br4 3.589(2) 18_554 ?
Br4 Cs1 3.466(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.175(4) 26_455 27 ?
Cs3 Pb1 Cs3 69.825(4) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.824(4) . 26_455 ?
Cs3 Pb1 Cs3 110.175(4) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.824(4) . 27 ?
Br4 Pb1 Cs3 56.28(4) 25_565 3_565 ?
Br4 Pb1 Cs3 53.91(3) 3_565 27 ?
Br4 Pb1 Cs3 125.72(4) . 26_455 ?
Br4 Pb1 Cs3 126.09(3) 3_565 3_565 ?
Br4 Pb1 Cs3 126.09(3) . . ?
Br4 Pb1 Cs3 125.72(4) 26_455 3_565 ?
Br4 Pb1 Cs3 53.91(3) 25_565 . ?
Br4 Pb1 Cs3 53.91(3) 27 3_565 ?
Br4 Pb1 Cs3 126.09(3) 27 27 ?
Br4 Pb1 Cs3 54.28(4) 2_665 3_565 ?
Br4 Pb1 Cs3 53.91(3) 2_665 26_455 ?
Br4 Pb1 Cs3 123.72(4) . 3_565 ?
Br4 Pb1 Cs3 125.71(4) 27 . ?
Br4 Pb1 Cs3 54.28(4) 3_565 . ?
Br4 Pb1 Cs3 123.72(4) 25_565 27 ?
Br4 Pb1 Cs3 56.28(4) . 27 ?
Br4 Pb1 Cs3 54.28(4) 26_455 27 ?
Br4 Pb1 Cs3 56.28(4) 26_455 . ?
Br4 Pb1 Cs3 125.72(4) 2_665 27 ?
Br4 Pb1 Cs3 126.08(3) 26_455 26_455 ?
Br4 Pb1 Cs3 123.72(4) 27 26_455 ?
Br4 Pb1 Cs3 54.28(4) 25_565 26_455 ?
Br4 Pb1 Cs3 56.28(4) 3_565 26_455 ?
Br4 Pb1 Cs3 123.72(4) 2_665 . ?
Br4 Pb1 Br4 89.65(6) 25_565 27 ?
Br4 Pb1 Br4 89.65(6) 3_565 . ?
Br4 Pb1 Br4 90.35(6) 25_565 3_565 ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 90.35(6) 27 . ?
Br4 Pb1 Br4 89.65(6) 26_455 27 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 90.35(6) 25_565 2_665 ?
Br4 Pb1 Br4 90.35(6) 26_455 . ?
Br4 Pb1 Br4 89.65(6) 3_565 2_665 ?
Br4 Pb1 Br4 89.65(6) 2_665 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 90.35(6) 3_565 26_455 ?
Br4 Pb1 Br4 90.35(6) 27 2_665 ?
Br4 Pb1 Br4 89.65(6) 25_565 26_455 ?
Br4 Pb1 Cs1 54.49(4) 27 25_565 ?
Br4 Pb1 Cs1 54.49(4) . . ?
Br4 Pb1 Cs1 125.51(4) 27 . ?
Br4 Pb1 Cs1 125.51(4) 2_665 25_565 ?
Br4 Pb1 Cs1 125.51(4) 26_455 . ?
Br4 Pb1 Cs1 125.51(4) . 25_565 ?
Br4 Pb1 Cs1 54.49(4) 2_665 . ?
Br4 Pb1 Cs1 125.51(4) 25_565 . ?
Br4 Pb1 Cs1 54.49(4) 26_455 25_565 ?
Br4 Pb1 Cs1 54.49(4) 3_565 . ?
Br4 Pb1 Cs1 54.49(4) 25_565 25_565 ?
Br4 Pb1 Cs1 125.51(4) 3_565 25_565 ?
Cs1 Pb1 Cs3 71.242(4) 25_565 3_565 ?
Cs1 Pb1 Cs3 108.757(4) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.758(4) . . ?
Cs1 Pb1 Cs3 71.242(4) 25_565 . ?
Cs1 Pb1 Cs3 71.243(4) . 26_455 ?
Cs1 Pb1 Cs3 108.757(4) 25_565 27 ?
Cs1 Pb1 Cs3 71.243(4) . 27 ?
Cs1 Pb1 Cs3 108.758(4) . 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 136.94(4) . 4_455 ?
Pb1 Cs3 Cs3 88.28(3) 4_455 27 ?
Pb1 Cs3 Cs3 55.088(2) 4_455 33 ?
Pb1 Cs3 Cs3 55.088(2) . 27 ?
Pb1 Cs3 Cs3 159.95(2) . 33 ?
Cs3 Cs3 Cs3 142.60(3) 27 33 ?
Br4 Cs3 Pb1 96.36(4) 26_455 4_455 ?
Br4 Cs3 Pb1 113.32(3) 7_455 . ?
Br4 Cs3 Pb1 42.71(3) 26_455 . ?
Br4 Cs3 Pb1 42.94(3) 3_565 . ?
Br4 Cs3 Pb1 96.36(4) 34 . ?
Br4 Cs3 Pb1 97.59(3) 7_455 4_455 ?
Br4 Cs3 Pb1 154.03(4) 36_455 . ?
Br4 Cs3 Pb1 42.71(3) 34 4_455 ?
Br4 Cs3 Pb1 42.98(3) 25_565 . ?
Br4 Cs3 Pb1 125.83(4) 5_565 . ?
Br4 Cs3 Pb1 125.83(4) 3_565 4_455 ?
Br4 Cs3 Pb1 42.94(3) 5_565 4_455 ?
Br4 Cs3 Pb1 42.98(3) 36_455 4_455 ?
Br4 Cs3 Pb1 97.59(3) 18_554 . ?
Br4 Cs3 Pb1 154.03(4) 25_565 4_455 ?
Br4 Cs3 Pb1 113.32(3) 18_554 4_455 ?
Br4 Cs3 Cs3 47.27(3) 7_455 33 ?
Br4 Cs3 Cs3 45.57(3) 26_455 27 ?
Br4 Cs3 Cs3 151.41(3) 3_565 33 ?
Br4 Cs3 Cs3 97.78(3) 34 33 ?
Br4 Cs3 Cs3 45.64(3) 36_455 33 ?
Br4 Cs3 Cs3 103.55(4) 36_455 27 ?
Br4 Cs3 Cs3 87.66(3) 18_554 33 ?
Br4 Cs3 Cs3 98.05(3) 25_565 27 ?
Br4 Cs3 Cs3 45.91(4) 34 27 ?
Br4 Cs3 Cs3 45.32(3) 3_565 27 ?
Br4 Cs3 Cs3 118.11(4) 25_565 33 ?
Br4 Cs3 Cs3 112.04(4) 5_565 27 ?
Br4 Cs3 Cs3 47.29(3) 5_565 33 ?
Br4 Cs3 Cs3 102.40(4) 18_554 27 ?
Br4 Cs3 Cs3 164.98(3) 7_455 27 ?
Br4 Cs3 Cs3 135.65(3) 26_455 33 ?
Br4 Cs3 Br4 90.01(4) 36_455 7_455 ?
Br4 Cs3 Br4 156.95(7) 3_565 5_565 ?
Br4 Cs3 Br4 73.27(5) 25_565 3_565 ?
Br4 Cs3 Br4 70.84(5) 25_565 7_455 ?
Br4 Cs3 Br4 134.80(4) 5_565 18_554 ?
Br4 Cs3 Br4 134.81(4) 25_565 34 ?
Br4 Cs3 Br4 71.81(6) 3_565 26_455 ?
Br4 Cs3 Br4 88.42(5) 3_565 34 ?
Br4 Cs3 Br4 90.01(4) 25_565 18_554 ?
Br4 Cs3 Br4 136.69(5) 18_554 26_455 ?
Br4 Cs3 Br4 112.28(5) 36_455 3_565 ?
Br4 Cs3 Br4 71.53(5) 36_455 34 ?
Br4 Cs3 Br4 73.26(5) 36_455 5_565 ?
Br4 Cs3 Br4 71.81(6) 5_565 34 ?
Br4 Cs3 Br4 112.28(5) 25_565 5_565 ?
Br4 Cs3 Br4 119.71(2) 18_554 34 ?
Br4 Cs3 Br4 70.84(5) 36_455 18_554 ?
Br4 Cs3 Br4 136.69(5) 7_455 34 ?
Br4 Cs3 Br4 65.34(5) 3_565 18_554 ?
Br4 Cs3 Br4 63.50(6) 26_455 34 ?
Br4 Cs3 Br4 153.63(7) 36_455 25_565 ?
Br4 Cs3 Br4 134.80(4) 3_565 7_455 ?
Br4 Cs3 Br4 88.42(5) 5_565 26_455 ?
Br4 Cs3 Br4 65.34(5) 5_565 7_455 ?
Br4 Cs3 Br4 119.713(19) 7_455 26_455 ?
Br4 Cs3 Br4 88.01(7) 18_554 7_455 ?
Br4 Cs3 Br4 134.81(4) 36_455 26_455 ?
Br4 Cs3 Br4 71.53(5) 25_565 26_455 ?
Pb1 Br4 Cs3 83.11(4) . 25_565 ?
Pb1 Br4 Cs3 164.90(6) . 13_544 ?
Pb1 Br4 Cs3 82.78(5) . 2_665 ?
Pb1 Br4 Cs3 81.01(4) . 27 ?
Pb1 Br4 Cs1 80.86(4) . . ?
Cs3 Br4 Cs3 89.05(5) 25_565 2_665 ?
Cs3 Br4 Cs3 164.01(6) 25_565 27 ?
Cs3 Br4 Cs3 109.16(5) 25_565 13_544 ?
Cs3 Br4 Cs3 86.82(4) 13_544 27 ?
Cs3 Br4 Cs3 105.62(4) 2_665 13_544 ?
Cs3 Br4 Cs3 87.14(4) 2_665 27 ?
Cs1 Br4 Cs3 88.65(4) . 27 ?
Cs1 Br4 Cs3 163.55(6) . 2_665 ?
Cs1 Br4 Cs3 90.66(4) . 25_565 ?
Cs1 Br4 Cs3 90.00(5) . 13_544 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 124.185(7) 10_454 27 ?
Pb1 Cs1 Cs3 55.815(6) 10_454 21_665 ?
Pb1 Cs1 Cs3 124.185(6) 10_454 25_565 ?
Pb1 Cs1 Cs3 55.815(6) . 25_565 ?
Pb1 Cs1 Cs3 55.815(6) . 27 ?
Pb1 Cs1 Cs3 124.184(6) 10_454 26_455 ?
Pb1 Cs1 Cs3 124.185(6) . 21_665 ?
Pb1 Cs1 Cs3 55.815(6) . 26_455 ?
Cs3 Cs1 Cs3 91.517(9) 27 25_565 ?
Cs3 Cs1 Cs3 69.687(17) 26_455 21_665 ?
Cs3 Cs1 Cs3 142.60(3) 21_665 27 ?
Cs3 Cs1 Cs3 91.516(9) 26_455 25_565 ?
Cs3 Cs1 Cs3 91.516(9) 26_455 27 ?
Cs3 Cs1 Cs3 119.99(3) 21_665 25_565 ?
Br4 Cs1 Pb1 44.65(3) 3_565 . ?
Br4 Cs1 Pb1 135.35(3) 10_454 . ?
Br4 Cs1 Pb1 44.65(3) 12_554 10_454 ?
Br4 Cs1 Pb1 44.65(3) . . ?
Br4 Cs1 Pb1 44.65(3) 2_665 . ?
Br4 Cs1 Pb1 135.35(3) 3_565 10_454 ?
Br4 Cs1 Pb1 135.35(3) . 10_454 ?
Br4 Cs1 Pb1 135.35(3) 2_665 10_454 ?
Br4 Cs1 Pb1 135.35(3) 11_564 . ?
Br4 Cs1 Pb1 44.65(3) 10_454 10_454 ?
Br4 Cs1 Pb1 135.35(3) 12_554 . ?
Br4 Cs1 Pb1 44.65(3) 11_564 10_454 ?
Br4 Cs1 Cs3 47.35(3) 3_565 26_455 ?
Br4 Cs1 Cs3 47.35(3) . 27 ?
Br4 Cs1 Cs3 100.45(3) 2_665 27 ?
Br4 Cs1 Cs3 45.32(3) 2_665 26_455 ?
Br4 Cs1 Cs3 89.00(3) 11_564 25_565 ?
Br4 Cs1 Cs3 89.00(3) 10_454 26_455 ?
Br4 Cs1 Cs3 163.53(3) 11_564 27 ?
Br4 Cs1 Cs3 104.93(3) 11_564 26_455 ?
Br4 Cs1 Cs3 47.35(3) 2_665 25_565 ?
Br4 Cs1 Cs3 163.53(3) 12_554 26_455 ?
Br4 Cs1 Cs3 45.32(3) . 25_565 ?
Br4 Cs1 Cs3 100.45(3) . 26_455 ?
Br4 Cs1 Cs3 104.93(3) 10_454 27 ?
Br4 Cs1 Cs3 104.93(3) 3_565 21_665 ?
Br4 Cs1 Cs3 89.00(3) 12_554 27 ?
Br4 Cs1 Cs3 89.00(3) 2_665 21_665 ?
Br4 Cs1 Cs3 100.45(3) 3_565 25_565 ?
Br4 Cs1 Cs3 45.32(3) 10_454 21_665 ?
Br4 Cs1 Cs3 163.53(3) 10_454 25_565 ?
Br4 Cs1 Cs3 47.35(3) 11_564 21_665 ?
Br4 Cs1 Cs3 104.93(3) 12_554 25_565 ?
Br4 Cs1 Cs3 100.45(3) 12_554 21_665 ?
Br4 Cs1 Cs3 163.53(3) . 21_665 ?
Br4 Cs1 Cs3 45.32(3) 3_565 27 ?
Br4 Cs1 Br4 74.98(5) 10_454 11_564 ?
Br4 Cs1 Br4 91.98(6) 3_565 10_454 ?
Br4 Cs1 Br4 74.98(5) 2_665 . ?
Br4 Cs1 Br4 127.93(6) 3_565 12_554 ?
Br4 Cs1 Br4 74.98(5) 11_564 12_554 ?
Br4 Cs1 Br4 150.36(6) 2_665 12_554 ?
Br4 Cs1 Br4 91.98(6) 12_554 . ?
Br4 Cs1 Br4 74.98(5) 10_454 12_554 ?
Br4 Cs1 Br4 127.93(6) 2_665 10_454 ?
Br4 Cs1 Br4 91.98(6) 2_665 11_564 ?
Br4 Cs1 Br4 74.98(5) 3_565 . ?
Br4 Cs1 Br4 150.36(6) 10_454 . ?
Br4 Cs1 Br4 74.98(5) 3_565 2_665 ?
Br4 Cs1 Br4 127.93(6) 11_564 . ?
Br4 Cs1 Br4 150.35(6) 3_565 11_564 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_0_79
_database_code_depnum_ccdc_archive 'CCDC 2313403'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-01
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.4080(9)
_cell_length_b                   13.4080(9)
_cell_length_c                   17.0426(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2653.3(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1309
_cell_measurement_temperature    293
_cell_measurement_pressure       790000(30000)
_cell_measurement_theta_max      25.2860
_cell_measurement_theta_min      2.9490
_exptl_absorpt_coefficient_mu    31.165
_exptl_absorpt_correction_T_max  0.07943
_exptl_absorpt_correction_T_min  0.05321
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.79(3) GPa
(790000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.575
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  
'Previously applied pressure - 0.37 GPa; 0.93 GPa; 0.23 GPa.'
_diffrn_reflns_number            4315
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.657
_diffrn_reflns_Laue_measured_fraction_max 0.526
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_point_group_measured_fraction_full 0.657
_diffrn_reflns_point_group_measured_fraction_max 0.526
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.056
_diffrn_reflns_theta_min         2.965
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.657
_diffrn_measured_fraction_theta_max 0.526
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                322
_reflns_number_total             418
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.000099(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         418
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0040P)²+90.1513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0562
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0322(4) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62316(8) 0.250000 0.0413(4) Uani 1 2 d S T P . .
Br4 Br 0.36398(11) 0.50142(10) 0.06425(9) 0.0424(5) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0575(7) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.4413(5) . ?
Pb1 Cs3 4.4413(5) 27 ?
Pb1 Cs3 4.4413(5) 26_455 ?
Pb1 Cs3 4.4413(5) 3_565 ?
Pb1 Br4 3.0058(13) 2_665 ?
Pb1 Br4 3.0058(13) 27 ?
Pb1 Br4 3.0058(13) 3_565 ?
Pb1 Br4 3.0058(13) . ?
Pb1 Br4 3.0059(13) 25_565 ?
Pb1 Br4 3.0058(13) 26_455 ?
Pb1 Cs1 4.2607(5) . ?
Pb1 Cs1 4.2607(5) 25_565 ?
Cs3 Cs3 5.0769(5) 27 ?
Cs3 Br4 3.6577(16) 7_455 ?
Cs3 Br4 3.6236(16) 5_565 ?
Cs3 Br4 3.7368(15) 34 ?
Cs3 Br4 3.7367(15) 26_455 ?
Cs3 Br4 3.6127(13) 25_565 ?
Cs3 Br4 3.6127(13) 36_455 ?
Cs3 Br4 3.6236(16) 3_565 ?
Cs3 Br4 3.6576(16) 18_554 ?
Cs3 Cs1 5.0528(12) 7_455 ?
Br4 Cs1 3.5091(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.280(3) 26_455 27 ?
Cs3 Pb1 Cs3 69.720(3) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.719(3) . 26_455 ?
Cs3 Pb1 Cs3 110.281(3) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.719(3) . 27 ?
Br4 Pb1 Cs3 56.35(3) 25_565 3_565 ?
Br4 Pb1 Cs3 53.96(3) 3_565 27 ?
Br4 Pb1 Cs3 125.83(3) . 26_455 ?
Br4 Pb1 Cs3 126.04(3) 3_565 3_565 ?
Br4 Pb1 Cs3 126.04(3) . . ?
Br4 Pb1 Cs3 125.83(3) 26_455 3_565 ?
Br4 Pb1 Cs3 53.96(3) 25_565 . ?
Br4 Pb1 Cs3 53.96(3) 27 3_565 ?
Br4 Pb1 Cs3 126.04(3) 27 27 ?
Br4 Pb1 Cs3 54.17(3) 2_665 3_565 ?
Br4 Pb1 Cs3 53.96(3) 2_665 26_455 ?
Br4 Pb1 Cs3 123.65(3) . 3_565 ?
Br4 Pb1 Cs3 125.83(3) 27 . ?
Br4 Pb1 Cs3 54.17(3) 3_565 . ?
Br4 Pb1 Cs3 123.65(3) 25_565 27 ?
Br4 Pb1 Cs3 56.35(3) . 27 ?
Br4 Pb1 Cs3 54.17(3) 26_455 27 ?
Br4 Pb1 Cs3 56.34(3) 26_455 . ?
Br4 Pb1 Cs3 125.83(3) 2_665 27 ?
Br4 Pb1 Cs3 126.04(3) 26_455 26_455 ?
Br4 Pb1 Cs3 123.65(3) 27 26_455 ?
Br4 Pb1 Cs3 54.17(3) 25_565 26_455 ?
Br4 Pb1 Cs3 56.35(3) 3_565 26_455 ?
Br4 Pb1 Cs3 123.65(3) 2_665 . ?
Br4 Pb1 Br4 89.66(4) 25_565 27 ?
Br4 Pb1 Br4 89.66(4) 3_565 . ?
Br4 Pb1 Br4 90.34(4) 25_565 3_565 ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 90.34(4) 27 . ?
Br4 Pb1 Br4 89.66(4) 26_455 27 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 90.34(4) 25_565 2_665 ?
Br4 Pb1 Br4 90.34(4) 26_455 . ?
Br4 Pb1 Br4 89.66(4) 3_565 2_665 ?
Br4 Pb1 Br4 89.66(4) 2_665 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 90.34(4) 3_565 26_455 ?
Br4 Pb1 Br4 90.34(4) 27 2_665 ?
Br4 Pb1 Br4 89.66(4) 25_565 26_455 ?
Br4 Pb1 Cs1 54.50(3) 27 25_565 ?
Br4 Pb1 Cs1 54.50(3) . . ?
Br4 Pb1 Cs1 125.50(3) 27 . ?
Br4 Pb1 Cs1 125.50(3) 2_665 25_565 ?
Br4 Pb1 Cs1 125.50(3) 26_455 . ?
Br4 Pb1 Cs1 125.50(3) . 25_565 ?
Br4 Pb1 Cs1 54.50(3) 2_665 . ?
Br4 Pb1 Cs1 125.50(3) 25_565 . ?
Br4 Pb1 Cs1 54.50(3) 26_455 25_565 ?
Br4 Pb1 Cs1 54.50(3) 3_565 . ?
Br4 Pb1 Cs1 54.50(3) 25_565 25_565 ?
Br4 Pb1 Cs1 125.50(3) 3_565 25_565 ?
Cs1 Pb1 Cs3 108.649(3) . 3_565 ?
Cs1 Pb1 Cs3 108.648(3) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.649(3) . . ?
Cs1 Pb1 Cs3 71.350(3) 25_565 . ?
Cs1 Pb1 Cs3 71.351(3) . 26_455 ?
Cs1 Pb1 Cs3 108.649(3) 25_565 27 ?
Cs1 Pb1 Cs3 71.351(3) . 27 ?
Cs1 Pb1 Cs3 71.351(3) 25_565 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 136.35(3) . 4_455 ?
Pb1 Cs3 Cs3 87.69(2) 4_455 27 ?
Pb1 Cs3 Cs3 55.141(2) . 27 ?
Pb1 Cs3 Cs1 111.827(13) 4_455 7_455 ?
Pb1 Cs3 Cs1 111.828(13) . 7_455 ?
Br4 Cs3 Pb1 113.74(2) 7_455 . ?
Br4 Cs3 Pb1 96.43(3) 26_455 4_455 ?
Br4 Cs3 Pb1 42.26(2) 5_565 4_455 ?
Br4 Cs3 Pb1 42.03(2) 26_455 . ?
Br4 Cs3 Pb1 125.90(3) 3_565 4_455 ?
Br4 Cs3 Pb1 153.93(3) 36_455 . ?
Br4 Cs3 Pb1 97.61(2) 7_455 4_455 ?
Br4 Cs3 Pb1 42.26(2) 3_565 . ?
Br4 Cs3 Pb1 42.28(2) 25_565 . ?
Br4 Cs3 Pb1 42.03(2) 34 4_455 ?
Br4 Cs3 Pb1 125.90(3) 5_565 . ?
Br4 Cs3 Pb1 96.43(3) 34 . ?
Br4 Cs3 Pb1 97.61(2) 18_554 . ?
Br4 Cs3 Pb1 42.28(2) 36_455 4_455 ?
Br4 Cs3 Pb1 153.93(3) 25_565 4_455 ?
Br4 Cs3 Pb1 113.74(2) 18_554 4_455 ?
Br4 Cs3 Cs3 45.47(2) 26_455 27 ?
Br4 Cs3 Cs3 97.41(2) 25_565 27 ?
Br4 Cs3 Cs3 111.26(3) 5_565 27 ?
Br4 Cs3 Cs3 102.53(3) 18_554 27 ?
Br4 Cs3 Cs3 45.36(2) 3_565 27 ?
Br4 Cs3 Cs3 45.99(3) 34 27 ?
Br4 Cs3 Cs3 102.81(3) 36_455 27 ?
Br4 Cs3 Cs3 165.26(2) 7_455 27 ?
Br4 Cs3 Br4 70.41(4) 36_455 34 ?
Br4 Cs3 Br4 70.41(4) 25_565 26_455 ?
Br4 Cs3 Br4 65.84(3) 5_565 7_455 ?
Br4 Cs3 Br4 72.19(4) 25_565 3_565 ?
Br4 Cs3 Br4 136.14(4) 7_455 34 ?
Br4 Cs3 Br4 72.19(4) 36_455 5_565 ?
Br4 Cs3 Br4 134.16(3) 36_455 26_455 ?
Br4 Cs3 Br4 113.19(4) 25_565 5_565 ?
Br4 Cs3 Br4 70.77(4) 5_565 34 ?
Br4 Cs3 Br4 156.14(5) 3_565 5_565 ?
Br4 Cs3 Br4 155.40(5) 36_455 25_565 ?
Br4 Cs3 Br4 71.95(4) 36_455 18_554 ?
Br4 Cs3 Br4 136.14(4) 18_554 26_455 ?
Br4 Cs3 Br4 90.19(3) 25_565 18_554 ?
Br4 Cs3 Br4 119.979(14) 7_455 26_455 ?
Br4 Cs3 Br4 134.16(3) 25_565 34 ?
Br4 Cs3 Br4 70.77(4) 3_565 26_455 ?
Br4 Cs3 Br4 88.78(4) 3_565 34 ?
Br4 Cs3 Br4 119.979(15) 18_554 34 ?
Br4 Cs3 Br4 88.78(3) 5_565 26_455 ?
Br4 Cs3 Br4 63.95(4) 26_455 34 ?
Br4 Cs3 Br4 71.95(4) 25_565 7_455 ?
Br4 Cs3 Br4 134.96(3) 3_565 7_455 ?
Br4 Cs3 Br4 65.84(3) 3_565 18_554 ?
Br4 Cs3 Br4 113.19(4) 36_455 3_565 ?
Br4 Cs3 Br4 134.96(3) 5_565 18_554 ?
Br4 Cs3 Br4 90.19(3) 36_455 7_455 ?
Br4 Cs3 Br4 87.97(5) 18_554 7_455 ?
Br4 Cs3 Cs1 148.03(2) 26_455 7_455 ?
Br4 Cs3 Cs1 101.93(3) 5_565 7_455 ?
Br4 Cs3 Cs1 43.98(3) 7_455 7_455 ?
Br4 Cs3 Cs1 148.03(2) 34 7_455 ?
Br4 Cs3 Cs1 77.70(3) 36_455 7_455 ?
Br4 Cs3 Cs1 77.70(3) 25_565 7_455 ?
Br4 Cs3 Cs1 101.93(3) 3_565 7_455 ?
Br4 Cs3 Cs1 43.99(3) 18_554 7_455 ?
Cs1 Cs3 Cs3 145.373(6) 7_455 27 ?
Pb1 Br4 Cs3 83.76(3) . 25_565 ?
Pb1 Br4 Cs3 81.62(3) . 27 ?
Pb1 Br4 Cs3 83.57(4) . 2_665 ?
Pb1 Br4 Cs3 165.32(5) . 13_544 ?
Pb1 Br4 Cs1 81.29(3) . . ?
Cs3 Br4 Cs3 86.72(3) 13_544 27 ?
Cs3 Br4 Cs3 87.21(3) 2_665 27 ?
Cs3 Br4 Cs3 89.11(3) 25_565 2_665 ?
Cs3 Br4 Cs3 165.23(4) 25_565 27 ?
Cs3 Br4 Cs3 108.05(4) 25_565 13_544 ?
Cs3 Br4 Cs3 104.83(3) 2_665 13_544 ?
Cs1 Br4 Cs3 88.90(3) . 27 ?
Cs1 Br4 Cs3 164.76(4) . 2_665 ?
Cs1 Br4 Cs3 89.64(4) . 13_544 ?
Cs1 Br4 Cs3 90.93(3) . 25_565 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 55.981(4) . 26_455 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 124.019(4) 10_454 26_455 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Cs3 Cs1 Cs3 145.372(6) 13_544 26_455 ?
Cs3 Cs1 Cs3 120.0 15_454 14_664 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 71.020(12) 14_664 26_455 ?
Cs3 Cs1 Cs3 60.159(10) 15_454 26_455 ?
Br4 Cs1 Pb1 44.21(2) 12_554 10_454 ?
Br4 Cs1 Pb1 44.21(2) 10_454 10_454 ?
Br4 Cs1 Pb1 44.21(2) 2_665 . ?
Br4 Cs1 Pb1 135.79(2) 11_564 . ?
Br4 Cs1 Pb1 135.79(2) 2_665 10_454 ?
Br4 Cs1 Pb1 135.79(2) 12_554 . ?
Br4 Cs1 Pb1 135.79(2) 10_454 . ?
Br4 Cs1 Pb1 44.21(2) . . ?
Br4 Cs1 Pb1 44.21(2) 11_564 10_454 ?
Br4 Cs1 Pb1 135.79(2) . 10_454 ?
Br4 Cs1 Pb1 44.21(2) 3_565 . ?
Br4 Cs1 Pb1 135.79(2) 3_565 10_454 ?
Br4 Cs1 Cs3 46.37(2) 10_454 15_454 ?
Br4 Cs1 Cs3 47.38(2) 3_565 26_455 ?
Br4 Cs1 Cs3 104.90(2) 2_665 15_454 ?
Br4 Cs1 Cs3 100.18(2) . 26_455 ?
Br4 Cs1 Cs3 89.45(2) 10_454 26_455 ?
Br4 Cs1 Cs3 46.38(2) 3_565 15_454 ?
Br4 Cs1 Cs3 104.90(2) 11_564 13_544 ?
Br4 Cs1 Cs3 163.46(2) 12_554 26_455 ?
Br4 Cs1 Cs3 46.38(2) . 13_544 ?
Br4 Cs1 Cs3 104.90(2) 3_565 13_544 ?
Br4 Cs1 Cs3 115.64(2) 2_665 13_544 ?
Br4 Cs1 Cs3 46.38(2) 2_665 14_664 ?
Br4 Cs1 Cs3 115.64(2) 11_564 15_454 ?
Br4 Cs1 Cs3 104.90(2) 10_454 14_664 ?
Br4 Cs1 Cs3 45.36(2) 2_665 26_455 ?
Br4 Cs1 Cs3 46.37(2) 11_564 14_664 ?
Br4 Cs1 Cs3 104.71(2) 11_564 26_455 ?
Br4 Cs1 Cs3 115.64(2) 12_554 14_664 ?
Br4 Cs1 Cs3 104.90(2) 12_554 15_454 ?
Br4 Cs1 Cs3 104.90(2) . 14_664 ?
Br4 Cs1 Cs3 115.64(2) 10_454 13_544 ?
Br4 Cs1 Cs3 46.38(2) 12_554 13_544 ?
Br4 Cs1 Cs3 115.64(2) 3_565 14_664 ?
Br4 Cs1 Cs3 115.64(2) . 15_454 ?
Br4 Cs1 Br4 74.30(4) 11_564 12_554 ?
Br4 Cs1 Br4 150.20(4) 3_565 11_564 ?
Br4 Cs1 Br4 150.20(4) 2_665 12_554 ?
Br4 Cs1 Br4 74.30(4) 3_565 . ?
Br4 Cs1 Br4 74.30(4) 10_454 11_564 ?
Br4 Cs1 Br4 74.30(4) 2_665 . ?
Br4 Cs1 Br4 74.30(4) 3_565 2_665 ?
Br4 Cs1 Br4 150.20(4) 10_454 . ?
Br4 Cs1 Br4 92.75(5) 2_665 11_564 ?
Br4 Cs1 Br4 128.71(4) 11_564 . ?
Br4 Cs1 Br4 128.71(4) 3_565 12_554 ?
Br4 Cs1 Br4 92.75(4) 12_554 . ?
Br4 Cs1 Br4 74.30(4) 10_454 12_554 ?
Br4 Cs1 Br4 92.75(4) 3_565 10_454 ?
Br4 Cs1 Br4 128.71(4) 2_665 10_454 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_2_9
_database_code_depnum_ccdc_archive 'CCDC 2313404'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.202(4)
_cell_length_b                   12.76(4)
_cell_length_c                   9.4879(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1598(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    536
_cell_measurement_temperature    293
_cell_measurement_pressure       2900000(30000)
_cell_measurement_theta_max      23.8690
_cell_measurement_theta_min      2.9960
_exptl_absorpt_coefficient_mu    34.488
_exptl_absorpt_correction_T_max  0.06534
_exptl_absorpt_correction_T_min  0.04158
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 2.90(3) GPa
(2900000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.062
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  
;
'Previously applied pressure - 0.37 GPa; 0.93 GPa; 0.23 GPa; 0.79 GPa; 1.25 GPa; 1.43 GPa; 1.59 GPa; 1.78 GPa;
 2.09 GPa; 2.47 GPa.'
;
_diffrn_reflns_number            3064
_diffrn_reflns_av_R_equivalents  0.2035
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.348
_diffrn_reflns_Laue_measured_fraction_max 0.287
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_point_group_measured_fraction_full 0.348
_diffrn_reflns_point_group_measured_fraction_max 0.287
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.110
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.348
_diffrn_measured_fraction_theta_max 0.287
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                156
_reflns_number_total             294
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.160
_refine_diff_density_min         -2.495
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         294
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.0972
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1718P)²+24.6715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.3064
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.750000 0.5993(16) 0.750000 0.150(16) Uani 1 2 d S T P . .
Br1 Br 0.500000 0.575(2) -0.2036(8) 0.106(18) Uani 1 2 d S T P . .
Br2 Br 0.6603(6) 0.6492(18) 0.4111(7) 0.149(17) Uani 1 1 d . . . . .
Pb1 Pb 0.500000 0.500000 0.500000 0.114(10) Uani 1 4 d S T P . .
Cs2 Cs 0.500000 0.311(2) -0.1183(6) 0.150(18) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Br1 3.344(3) 1_556 ?
Cs1 Br1 3.344(3) 14_556 ?
Cs1 Br2 3.71(3) 4_566 ?
Cs1 Br2 3.75(3) 13_666 ?
Cs1 Br2 3.75(3) 11_576 ?
Cs1 Br2 3.486(9) 7_646 ?
Cs1 Br2 3.486(9) . ?
Cs1 Br2 3.71(3) 6_655 ?
Cs1 Pb1 4.257(6) . ?
Cs1 Pb1 4.257(6) 6_655 ?
Cs1 Cs2 4.45(2) 10_566 ?
Cs1 Cs2 4.45(2) 5_556 ?
Br1 Pb1 2.971(10) 1_554 ?
Br1 Cs2 3.45(4) 10_565 ?
Br1 Cs2 3.47(4) . ?
Br1 Cs2 3.381(17) 9_665 ?
Br2 Pb1 2.969(16) . ?
Br2 Cs2 3.529(10) 9_665 ?
Br2 Cs2 3.55(2) 10_566 ?
Pb1 Cs2 4.13(3) 10_566 ?
Pb1 Cs2 4.13(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Cs1 Br1 169.4(11) 1_556 14_556 ?
Br1 Cs1 Br2 70.2(4) 14_556 6_655 ?
Br1 Cs1 Br2 100.5(6) 14_556 4_566 ?
Br1 Cs1 Br2 103.34(19) 1_556 7_646 ?
Br1 Cs1 Br2 116.4(6) 1_556 13_666 ?
Br1 Cs1 Br2 78.6(2) 14_556 7_646 ?
Br1 Cs1 Br2 100.5(6) 1_556 6_655 ?
Br1 Cs1 Br2 78.6(2) 1_556 . ?
Br1 Cs1 Br2 116.4(6) 14_556 11_576 ?
Br1 Cs1 Br2 103.34(19) 14_556 . ?
Br1 Cs1 Br2 73.3(5) 14_556 13_666 ?
Br1 Cs1 Br2 70.2(4) 1_556 4_566 ?
Br1 Cs1 Br2 73.3(5) 1_556 11_576 ?
Br1 Cs1 Pb1 44.01(19) 14_556 6_655 ?
Br1 Cs1 Pb1 131.6(4) 1_556 6_655 ?
Br1 Cs1 Pb1 44.01(19) 1_556 . ?
Br1 Cs1 Pb1 131.6(4) 14_556 . ?
Br1 Cs1 Cs2 50.2(5) 1_556 10_566 ?
Br1 Cs1 Cs2 138.7(6) 14_556 10_566 ?
Br1 Cs1 Cs2 138.7(6) 1_556 5_556 ?
Br1 Cs1 Cs2 50.2(5) 14_556 5_556 ?
Br2 Cs1 Br2 158.9(9) 7_646 . ?
Br2 Cs1 Br2 96.5(4) . 11_576 ?
Br2 Cs1 Br2 62.1(6) 11_576 13_666 ?
Br2 Cs1 Br2 70.6(6) 7_646 6_655 ?
Br2 Cs1 Br2 131.6(2) 6_655 11_576 ?
Br2 Cs1 Br2 130.1(5) . 6_655 ?
Br2 Cs1 Br2 62.7(6) 4_566 6_655 ?
Br2 Cs1 Br2 70.6(6) . 4_566 ?
Br2 Cs1 Br2 143.0(2) 4_566 11_576 ?
Br2 Cs1 Br2 131.6(2) 4_566 13_666 ?
Br2 Cs1 Br2 143.0(2) 6_655 13_666 ?
Br2 Cs1 Br2 64.8(4) . 13_666 ?
Br2 Cs1 Br2 130.1(5) 7_646 4_566 ?
Br2 Cs1 Br2 64.8(4) 7_646 11_576 ?
Br2 Cs1 Br2 96.5(4) 7_646 13_666 ?
Br2 Cs1 Pb1 146.29(19) 7_646 . ?
Br2 Cs1 Pb1 102.8(5) 6_655 . ?
Br2 Cs1 Pb1 103.7(2) 13_666 6_655 ?
Br2 Cs1 Pb1 43.7(3) . . ?
Br2 Cs1 Pb1 105.8(2) 13_666 . ?
Br2 Cs1 Pb1 43.7(3) 7_646 6_655 ?
Br2 Cs1 Pb1 43.1(2) 4_566 . ?
Br2 Cs1 Pb1 102.8(5) 4_566 6_655 ?
Br2 Cs1 Pb1 103.7(2) 11_576 . ?
Br2 Cs1 Pb1 43.1(2) 6_655 6_655 ?
Br2 Cs1 Pb1 105.8(2) 11_576 6_655 ?
Br2 Cs1 Pb1 146.29(19) . 6_655 ?
Br2 Cs1 Cs2 113.6(5) . 5_556 ?
Br2 Cs1 Cs2 150.6(4) 6_655 10_566 ?
Br2 Cs1 Cs2 51.5(3) . 10_566 ?
Br2 Cs1 Cs2 150.6(4) 4_566 5_556 ?
Br2 Cs1 Cs2 66.4(4) 13_666 10_566 ?
Br2 Cs1 Cs2 99.6(4) 6_655 5_556 ?
Br2 Cs1 Cs2 99.6(4) 4_566 10_566 ?
Br2 Cs1 Cs2 66.4(4) 11_576 5_556 ?
Br2 Cs1 Cs2 50.1(3) 11_576 10_566 ?
Br2 Cs1 Cs2 50.1(3) 13_666 5_556 ?
Br2 Cs1 Cs2 51.5(3) 7_646 5_556 ?
Br2 Cs1 Cs2 113.6(5) 7_646 10_566 ?
Pb1 Cs1 Pb1 145.4(5) . 6_655 ?
Pb1 Cs1 Cs2 156.0(5) 6_655 10_566 ?
Pb1 Cs1 Cs2 56.5(3) 6_655 5_556 ?
Pb1 Cs1 Cs2 156.0(5) . 5_556 ?
Pb1 Cs1 Cs2 56.5(3) . 10_566 ?
Cs2 Cs1 Cs2 105.1(7) 5_556 10_566 ?
Cs1 Br1 Cs1 161.5(7) 14_456 1_554 ?
Cs1 Br1 Cs2 81.7(5) 14_456 10_565 ?
Cs1 Br1 Cs2 96.9(5) 14_456 . ?
Cs1 Br1 Cs2 81.7(5) 1_554 10_565 ?
Cs1 Br1 Cs2 96.9(5) 1_554 . ?
Cs1 Br1 Cs2 94.6(3) 1_554 9_665 ?
Cs1 Br1 Cs2 94.6(3) 14_456 9_665 ?
Pb1 Br1 Cs1 84.56(19) 1_554 1_554 ?
Pb1 Br1 Cs1 84.56(19) 1_554 14_456 ?
Pb1 Br1 Cs2 173.4(9) 1_554 9_665 ?
Pb1 Br1 Cs2 84.7(6) 1_554 . ?
Pb1 Br1 Cs2 79.5(4) 1_554 10_565 ?
Cs2 Br1 Cs2 101.9(6) 9_665 . ?
Cs2 Br1 Cs2 164.2(5) 10_565 . ?
Cs2 Br1 Cs2 93.9(6) 9_665 10_565 ?
Cs1 Br2 Cs1 117.6(2) 6_654 13_666 ?
Cs1 Br2 Cs1 115.2(4) . 13_666 ?
Cs1 Br2 Cs1 96.6(5) . 6_654 ?
Cs1 Br2 Cs2 78.3(3) . 10_566 ?
Cs1 Br2 Cs2 163.0(3) . 9_665 ?
Pb1 Br2 Cs1 82.1(4) . . ?
Pb1 Br2 Cs1 152.9(5) . 13_666 ?
Pb1 Br2 Cs1 78.3(6) . 6_654 ?
Pb1 Br2 Cs2 77.9(4) . 10_566 ?
Pb1 Br2 Cs2 83.6(4) . 9_665 ?
Cs2 Br2 Cs1 75.3(5) 9_665 13_666 ?
Cs2 Br2 Cs1 85.2(7) 10_566 13_666 ?
Cs2 Br2 Cs1 156.1(7) 10_566 6_654 ?
Cs2 Br2 Cs1 89.4(5) 9_665 6_654 ?
Cs2 Br2 Cs2 89.7(4) 9_665 10_566 ?
Cs1 Pb1 Cs1 101.7(2) 9_666 6_654 ?
Cs1 Pb1 Cs1 78.3(2) . 6_654 ?
Cs1 Pb1 Cs1 101.7(2) . 14_457 ?
Cs1 Pb1 Cs1 180.0 . 9_666 ?
Cs1 Pb1 Cs1 78.3(2) 9_666 14_457 ?
Cs1 Pb1 Cs1 180.0 14_457 6_654 ?
Br1 Pb1 Cs1 128.57(8) 9_665 . ?
Br1 Pb1 Cs1 128.57(8) 9_665 14_457 ?
Br1 Pb1 Cs1 51.43(8) 1_556 14_457 ?
Br1 Pb1 Cs1 128.57(8) 1_556 6_654 ?
Br1 Pb1 Cs1 128.57(8) 1_556 9_666 ?
Br1 Pb1 Cs1 51.43(8) 9_665 6_654 ?
Br1 Pb1 Cs1 51.43(8) 9_665 9_666 ?
Br1 Pb1 Cs1 51.43(8) 1_556 . ?
Br1 Pb1 Br1 180.0 9_665 1_556 ?
Br1 Pb1 Cs2 55.4(5) 9_665 2_655 ?
Br1 Pb1 Cs2 124.6(5) 1_556 2_655 ?
Br1 Pb1 Cs2 124.6(5) 9_665 10_566 ?
Br1 Pb1 Cs2 55.4(5) 1_556 10_566 ?
Br2 Pb1 Cs1 54.2(2) . . ?
Br2 Pb1 Cs1 121.3(5) 9_666 6_654 ?
Br2 Pb1 Cs1 54.2(2) 12_655 14_457 ?
Br2 Pb1 Cs1 125.8(2) 9_666 . ?
Br2 Pb1 Cs1 121.3(5) . 14_457 ?
Br2 Pb1 Cs1 121.3(5) 12_655 . ?
Br2 Pb1 Cs1 58.7(5) . 6_654 ?
Br2 Pb1 Cs1 58.7(5) 4_566 . ?
Br2 Pb1 Cs1 54.2(2) 4_566 6_654 ?
Br2 Pb1 Cs1 125.8(2) . 9_666 ?
Br2 Pb1 Cs1 58.7(5) 9_666 14_457 ?
Br2 Pb1 Cs1 54.2(2) 9_666 9_666 ?
Br2 Pb1 Cs1 125.8(2) 4_566 14_457 ?
Br2 Pb1 Cs1 58.7(5) 12_655 9_666 ?
Br2 Pb1 Cs1 121.3(5) 4_566 9_666 ?
Br2 Pb1 Cs1 125.8(2) 12_655 6_654 ?
Br2 Pb1 Br1 86.5(4) 9_666 1_556 ?
Br2 Pb1 Br1 93.5(4) 9_666 9_665 ?
Br2 Pb1 Br1 86.5(4) . 9_665 ?
Br2 Pb1 Br1 93.5(4) 12_655 1_556 ?
Br2 Pb1 Br1 86.5(4) 4_566 1_556 ?
Br2 Pb1 Br1 93.5(4) 4_566 9_665 ?
Br2 Pb1 Br1 93.5(4) . 1_556 ?
Br2 Pb1 Br1 86.5(4) 12_655 9_665 ?
Br2 Pb1 Br2 90.9(7) . 12_655 ?
Br2 Pb1 Br2 89.1(7) 9_666 12_655 ?
Br2 Pb1 Br2 180.0(2) 12_655 4_566 ?
Br2 Pb1 Br2 180.0 . 9_666 ?
Br2 Pb1 Br2 89.1(7) . 4_566 ?
Br2 Pb1 Br2 90.9(7) 9_666 4_566 ?
Br2 Pb1 Cs2 57.3(4) 9_666 2_655 ?
Br2 Pb1 Cs2 122.7(4) 4_566 10_566 ?
Br2 Pb1 Cs2 122.7(4) 9_666 10_566 ?
Br2 Pb1 Cs2 57.3(4) 4_566 2_655 ?
Br2 Pb1 Cs2 122.7(4) 12_655 2_655 ?
Br2 Pb1 Cs2 57.3(4) . 10_566 ?
Br2 Pb1 Cs2 122.7(4) . 2_655 ?
Br2 Pb1 Cs2 57.3(4) 12_655 10_566 ?
Cs2 Pb1 Cs1 64.0(3) 2_655 9_666 ?
Cs2 Pb1 Cs1 116.0(3) 10_566 6_654 ?
Cs2 Pb1 Cs1 116.0(3) 10_566 9_666 ?
Cs2 Pb1 Cs1 64.0(3) 10_566 . ?
Cs2 Pb1 Cs1 116.0(3) 2_655 . ?
Cs2 Pb1 Cs1 64.0(3) 10_566 14_457 ?
Cs2 Pb1 Cs1 116.0(3) 2_655 14_457 ?
Cs2 Pb1 Cs1 64.0(3) 2_655 6_654 ?
Cs2 Pb1 Cs2 180.0 10_566 2_655 ?
Cs1 Cs2 Cs1 81.0(3) 10_556 6_654 ?
Cs1 Cs2 Cs1 95.9(6) 5_444 10_556 ?
Cs1 Cs2 Cs1 146.7(4) 5_444 6_654 ?
Br1 Cs2 Cs1 48.1(3) 10 5_444 ?
Br1 Cs2 Cs1 121.7(3) . 10_556 ?
Br1 Cs2 Cs1 42.43(13) 9_665 6_654 ?
Br1 Cs2 Cs1 121.7(3) . 5_444 ?
Br1 Cs2 Cs1 123.2(5) 10 6_654 ?
Br1 Cs2 Cs1 121.0(3) 9_665 10_556 ?
Br1 Cs2 Cs1 86.6(5) . 6_654 ?
Br1 Cs2 Cs1 48.1(3) 10 10_556 ?
Br1 Cs2 Cs1 121.0(3) 9_665 5_444 ?
Br1 Cs2 Br1 78.1(6) 9_665 . ?
Br1 Cs2 Br1 137.2(3) 10 . ?
Br1 Cs2 Br1 144.7(7) 9_665 10 ?
Br1 Cs2 Br2 75.5(4) 9_665 10_556 ?
Br1 Cs2 Br2 75.5(4) 9_665 3_645 ?
Br1 Cs2 Br2 74.9(5) 10 4_565 ?
Br1 Cs2 Br2 76.3(7) 10 10_556 ?
Br1 Cs2 Br2 130.5(6) 9_665 4_565 ?
Br1 Cs2 Br2 130.5(6) 9_665 9_665 ?
Br1 Cs2 Br2 71.1(5) . 4_565 ?
Br1 Cs2 Br2 76.3(7) 10 3_645 ?
Br1 Cs2 Br2 134.0(5) . 10_556 ?
Br1 Cs2 Br2 71.1(5) . 9_665 ?
Br1 Cs2 Br2 74.9(5) 10 9_665 ?
Br1 Cs2 Br2 134.0(5) . 3_645 ?
Br1 Cs2 Pb1 177.7(3) . 2_654 ?
Br1 Cs2 Pb1 45.1(4) 10 2_654 ?
Br1 Cs2 Pb1 42.8(3) . 1_554 ?
Br1 Cs2 Pb1 99.6(5) 9_665 2_654 ?
Br1 Cs2 Pb1 94.3(3) 10 1_554 ?
Br1 Cs2 Pb1 120.9(8) 9_665 1_554 ?
Br2 Cs2 Cs1 54.6(4) 9_665 5_444 ?
Br2 Cs2 Cs1 97.1(2) 4_565 6_654 ?
Br2 Cs2 Cs1 50.2(3) 10_556 10_556 ?
Br2 Cs2 Cs1 108.1(4) 4_565 5_444 ?
Br2 Cs2 Cs1 49.1(4) 10_556 6_654 ?
Br2 Cs2 Cs1 50.2(3) 3_645 5_444 ?
Br2 Cs2 Cs1 157.5(8) 9_665 6_654 ?
Br2 Cs2 Cs1 104.2(8) 10_556 5_444 ?
Br2 Cs2 Cs1 98.1(2) 3_645 6_654 ?
Br2 Cs2 Cs1 108.1(4) 9_665 10_556 ?
Br2 Cs2 Cs1 104.2(8) 3_645 10_556 ?
Br2 Cs2 Cs1 54.6(4) 4_565 10_556 ?
Br2 Cs2 Br2 99.3(4) 9_665 3_645 ?
Br2 Cs2 Br2 73.7(3) 9_665 4_565 ?
Br2 Cs2 Br2 73.2(6) 3_645 10_556 ?
Br2 Cs2 Br2 151.2(8) 4_565 3_645 ?
Br2 Cs2 Br2 99.3(4) 4_565 10_556 ?
Br2 Cs2 Br2 151.2(8) 9_665 10_556 ?
Br2 Cs2 Pb1 141.55(14) 3_645 1_554 ?
Br2 Cs2 Pb1 110.6(6) 4_565 2_654 ?
Br2 Cs2 Pb1 42.7(3) 9_665 1_554 ?
Br2 Cs2 Pb1 44.7(4) 10_556 2_654 ?
Br2 Cs2 Pb1 42.7(3) 4_565 1_554 ?
Br2 Cs2 Pb1 44.7(4) 3_645 2_654 ?
Br2 Cs2 Pb1 110.6(6) 9_665 2_654 ?
Br2 Cs2 Pb1 141.55(14) 10_556 1_554 ?
Pb1 Cs2 Cs1 95.9(2) 1_554 10_556 ?
Pb1 Cs2 Cs1 59.4(4) 2_654 10_556 ?
Pb1 Cs2 Cs1 117.4(5) 1_554 6_654 ?
Pb1 Cs2 Cs1 59.4(4) 2_654 5_444 ?
Pb1 Cs2 Cs1 95.9(2) 1_554 5_444 ?
Pb1 Cs2 Cs1 91.7(3) 2_654 6_654 ?
Pb1 Cs2 Pb1 139.4(4) 2_654 1_554 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_4_13
_database_code_depnum_ccdc_archive 'CCDC 2313406'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   8.8233(6)
_cell_length_b                   8.8233(6)
_cell_length_c                   9.3634(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     728.95(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    894
_cell_measurement_temperature    293
_cell_measurement_pressure       4130000(30000)
_cell_measurement_theta_max      27.2620
_cell_measurement_theta_min      3.1570
_exptl_absorpt_coefficient_mu    37.813
_exptl_absorpt_correction_T_max  0.03034
_exptl_absorpt_correction_T_min  0.01152
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 4.13(3) GPa
(4130000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.052
_exptl_crystal_size_rad          0.06
_exptl_crystal_pressure_history  
'Previously applied pressure - 1.13 GPa; 2.66 GPa; 3.84 GPa.'
_diffrn_reflns_number            2473
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.602
_diffrn_reflns_Laue_measured_fraction_max 0.501
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_point_group_measured_fraction_full 0.602
_diffrn_reflns_point_group_measured_fraction_max 0.501
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         3.172
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.602
_diffrn_measured_fraction_theta_max 0.501
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                185
_reflns_number_total             246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         246
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+12.0831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1154
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0418(8) Uani 1 8 d S T P . .
Cs1 Cs 0.85301(16) 0.64699(16) 0.750000 0.0455(7) Uani 1 2 d S T P . .
Br3 Br 0.3678(4) 0.1801(4) 0.500000 0.0448(9) Uani 1 2 d S T P . .
Br5 Br 0.500000 0.500000 0.8111(4) 0.0452(12) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs1 4.1065(7) . ?
Pb1 Cs1 4.1065(7) 10_556 ?
Pb1 Cs1 4.1065(7) 2_665 ?
Pb1 Cs1 4.1065(7) 9_666 ?
Pb1 Cs1 4.1065(7) 3_655 ?
Pb1 Cs1 4.1065(7) 11_566 ?
Pb1 Br3 3.054(3) 9_666 ?
Pb1 Br3 3.054(3) . ?
Pb1 Br3 3.054(3) 3_655 ?
Pb1 Br3 3.054(3) 11_566 ?
Pb1 Br5 2.913(4) . ?
Pb1 Br5 2.913(4) 9_666 ?
Cs1 Cs1 3.668(4) 2_765 ?
Cs1 Cs1 4.6817(4) 10_556 ?
Cs1 Br3 3.411(3) 5_656 ?
Cs1 Br3 3.406(3) 9_666 ?
Cs1 Br3 3.718(3) 13_666 ?
Cs1 Br3 3.718(3) 11_666 ?
Cs1 Br3 3.406(3) 7_556 ?
Cs1 Br3 3.411(3) 3_655 ?
Cs1 Br5 3.4221(10) 5_656 ?
Cs1 Br5 3.4221(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs1 Pb1 Cs1 180.0 . 9_666 ?
Cs1 Pb1 Cs1 69.506(13) 9_666 2_665 ?
Cs1 Pb1 Cs1 110.494(13) 9_666 10_556 ?
Cs1 Pb1 Cs1 71.037(7) . 3_655 ?
Cs1 Pb1 Cs1 108.962(6) 11_566 2_665 ?
Cs1 Pb1 Cs1 108.962(6) 9_666 3_655 ?
Cs1 Pb1 Cs1 110.494(13) . 2_665 ?
Cs1 Pb1 Cs1 71.038(7) 11_566 10_556 ?
Cs1 Pb1 Cs1 71.038(7) 3_655 2_665 ?
Cs1 Pb1 Cs1 108.963(6) . 11_566 ?
Cs1 Pb1 Cs1 69.506(13) . 10_556 ?
Cs1 Pb1 Cs1 71.038(6) 9_666 11_566 ?
Cs1 Pb1 Cs1 108.962(7) 3_655 10_556 ?
Cs1 Pb1 Cs1 180.0 3_655 11_566 ?
Cs1 Pb1 Cs1 180.0 2_665 10_556 ?
Br3 Pb1 Cs1 125.48(5) 9_666 11_566 ?
Br3 Pb1 Cs1 54.52(5) 3_655 10_556 ?
Br3 Pb1 Cs1 54.52(5) 9_666 3_655 ?
Br3 Pb1 Cs1 125.56(5) 11_566 11_566 ?
Br3 Pb1 Cs1 125.48(5) 11_566 . ?
Br3 Pb1 Cs1 54.44(5) 3_655 11_566 ?
Br3 Pb1 Cs1 54.44(5) 9_666 10_556 ?
Br3 Pb1 Cs1 125.56(5) . . ?
Br3 Pb1 Cs1 125.56(5) 3_655 3_655 ?
Br3 Pb1 Cs1 125.56(5) 9_666 9_666 ?
Br3 Pb1 Cs1 54.44(5) 9_666 . ?
Br3 Pb1 Cs1 54.52(5) 11_566 9_666 ?
Br3 Pb1 Cs1 54.44(5) 11_566 3_655 ?
Br3 Pb1 Cs1 125.48(5) 3_655 9_666 ?
Br3 Pb1 Cs1 125.48(5) 11_566 10_556 ?
Br3 Pb1 Cs1 54.52(5) 11_566 2_665 ?
Br3 Pb1 Cs1 125.56(5) . 10_556 ?
Br3 Pb1 Cs1 125.48(5) 3_655 2_665 ?
Br3 Pb1 Cs1 125.48(5) . 3_655 ?
Br3 Pb1 Cs1 54.44(5) . 2_665 ?
Br3 Pb1 Cs1 54.52(5) 3_655 . ?
Br3 Pb1 Cs1 54.44(5) . 9_666 ?
Br3 Pb1 Cs1 54.52(5) . 11_566 ?
Br3 Pb1 Cs1 125.56(5) 9_666 2_665 ?
Br3 Pb1 Br3 90.0 11_566 . ?
Br3 Pb1 Br3 180.0 11_566 3_655 ?
Br3 Pb1 Br3 90.0 3_655 . ?
Br3 Pb1 Br3 90.0 9_666 11_566 ?
Br3 Pb1 Br3 180.0 9_666 . ?
Br3 Pb1 Br3 90.0 9_666 3_655 ?
Br5 Pb1 Cs1 124.753(7) 9_666 2_665 ?
Br5 Pb1 Cs1 55.247(7) . 3_655 ?
Br5 Pb1 Cs1 55.247(7) 9_666 9_666 ?
Br5 Pb1 Cs1 55.247(7) . . ?
Br5 Pb1 Cs1 124.753(7) . 9_666 ?
Br5 Pb1 Cs1 124.753(7) . 11_566 ?
Br5 Pb1 Cs1 124.753(7) . 10_556 ?
Br5 Pb1 Cs1 55.247(7) . 2_665 ?
Br5 Pb1 Cs1 55.247(7) 9_666 11_566 ?
Br5 Pb1 Cs1 124.753(7) 9_666 3_655 ?
Br5 Pb1 Cs1 55.247(7) 9_666 10_556 ?
Br5 Pb1 Cs1 124.753(7) 9_666 . ?
Br5 Pb1 Br3 90.0 . 11_566 ?
Br5 Pb1 Br3 90.0 . 3_655 ?
Br5 Pb1 Br3 90.0 9_666 11_566 ?
Br5 Pb1 Br3 90.0 9_666 . ?
Br5 Pb1 Br3 90.0 . 9_666 ?
Br5 Pb1 Br3 90.0 . . ?
Br5 Pb1 Br3 90.0 9_666 3_655 ?
Br5 Pb1 Br3 90.0 9_666 9_666 ?
Br5 Pb1 Br5 180.0 9_666 . ?
Pb1 Cs1 Pb1 143.52(5) . 5_656 ?
Pb1 Cs1 Cs1 124.753(7) 5_656 10_556 ?
Pb1 Cs1 Cs1 55.247(7) . 10_556 ?
Cs1 Cs1 Pb1 108.24(3) 2_765 5_656 ?
Cs1 Cs1 Pb1 108.24(3) 2_765 . ?
Cs1 Cs1 Cs1 90.0 2_765 10_556 ?
Cs1 Cs1 Br3 54.99(5) 2_765 13_666 ?
Cs1 Cs1 Br3 54.99(5) 2_765 11_666 ?
Br3 Cs1 Pb1 103.46(7) 7_556 . ?
Br3 Cs1 Pb1 103.46(7) 9_666 5_656 ?
Br3 Cs1 Pb1 46.83(6) 9_666 . ?
Br3 Cs1 Pb1 46.82(6) 5_656 5_656 ?
Br3 Cs1 Pb1 165.04(6) 5_656 . ?
Br3 Cs1 Pb1 102.64(4) 13_666 5_656 ?
Br3 Cs1 Pb1 98.07(4) 13_666 . ?
Br3 Cs1 Pb1 98.07(4) 11_666 5_656 ?
Br3 Cs1 Pb1 102.64(4) 11_666 . ?
Br3 Cs1 Pb1 46.82(6) 3_655 . ?
Br3 Cs1 Pb1 46.83(6) 7_556 5_656 ?
Br3 Cs1 Pb1 165.04(6) 3_655 5_656 ?
Br3 Cs1 Cs1 133.41(5) 7_556 10_556 ?
Br3 Cs1 Cs1 63.25(6) 5_656 2_765 ?
Br3 Cs1 Cs1 50.98(4) 11_666 10_556 ?
Br3 Cs1 Cs1 46.59(5) 9_666 10_556 ?
Br3 Cs1 Cs1 129.02(4) 13_666 10_556 ?
Br3 Cs1 Cs1 133.34(4) 5_656 10_556 ?
Br3 Cs1 Cs1 46.66(4) 3_655 10_556 ?
Br3 Cs1 Cs1 63.25(6) 3_655 2_765 ?
Br3 Cs1 Cs1 136.15(5) 9_666 2_765 ?
Br3 Cs1 Cs1 136.15(5) 7_556 2_765 ?
Br3 Cs1 Br3 82.79(6) 5_656 11_666 ?
Br3 Cs1 Br3 78.63(9) 7_556 5_656 ?
Br3 Cs1 Br3 66.99(9) 5_656 13_666 ?
Br3 Cs1 Br3 66.99(9) 3_655 11_666 ?
Br3 Cs1 Br3 91.55(7) 7_556 13_666 ?
Br3 Cs1 Br3 78.63(9) 9_666 3_655 ?
Br3 Cs1 Br3 87.71(9) 7_556 9_666 ?
Br3 Cs1 Br3 109.99(10) 13_666 11_666 ?
Br3 Cs1 Br3 147.82(4) 9_666 5_656 ?
Br3 Cs1 Br3 126.50(12) 5_656 3_655 ?
Br3 Cs1 Br3 143.16(6) 9_666 13_666 ?
Br3 Cs1 Br3 91.55(7) 9_666 11_666 ?
Br3 Cs1 Br3 82.79(6) 3_655 13_666 ?
Br3 Cs1 Br3 143.16(6) 7_556 11_666 ?
Br3 Cs1 Br3 147.82(4) 7_556 3_655 ?
Br3 Cs1 Br5 72.20(8) 7_556 . ?
Br3 Cs1 Br5 76.29(7) 5_656 5_656 ?
Br3 Cs1 Br5 72.20(8) 9_666 5_656 ?
Br3 Cs1 Br5 76.35(8) 7_556 5_656 ?
Br3 Cs1 Br5 125.11(7) 3_655 5_656 ?
Br3 Cs1 Br5 125.11(7) 5_656 . ?
Br3 Cs1 Br5 76.35(8) 9_666 . ?
Br3 Cs1 Br5 76.29(7) 3_655 . ?
Br5 Cs1 Pb1 44.38(6) 5_656 5_656 ?
Br5 Cs1 Pb1 44.38(6) . . ?
Br5 Cs1 Pb1 118.66(6) 5_656 . ?
Br5 Cs1 Pb1 118.66(6) . 5_656 ?
Br5 Cs1 Cs1 112.06(3) 5_656 2_765 ?
Br5 Cs1 Cs1 112.06(3) . 2_765 ?
Br5 Cs1 Cs1 80.38(6) 5_656 10_556 ?
Br5 Cs1 Cs1 99.62(6) . 10_556 ?
Br5 Cs1 Br3 68.44(6) 5_656 11_666 ?
Br5 Cs1 Br3 142.98(7) 5_656 13_666 ?
Br5 Cs1 Br3 142.98(7) . 11_666 ?
Br5 Cs1 Br3 68.44(6) . 13_666 ?
Br5 Cs1 Br5 135.88(6) 5_656 . ?
Pb1 Br3 Cs1 136.95(6) . 3_645 ?
Pb1 Br3 Cs1 78.66(7) . 4_565 ?
Pb1 Br3 Cs1 78.73(7) . 9_666 ?
Pb1 Br3 Cs1 136.95(6) . 12_646 ?
Pb1 Br3 Cs1 78.73(7) . 2_665 ?
Pb1 Br3 Cs1 78.66(7) . 11_566 ?
Cs1 Br3 Cs1 86.82(9) 9_666 2_665 ?
Cs1 Br3 Cs1 88.84(3) 2_665 4_565 ?
Cs1 Br3 Cs1 139.48(10) 2_665 12_646 ?
Cs1 Br3 Cs1 139.48(10) 9_666 3_645 ?
Cs1 Br3 Cs1 83.97(4) 9_666 12_646 ?
Cs1 Br3 Cs1 61.75(6) 4_565 3_645 ?
Cs1 Br3 Cs1 113.01(9) 4_565 12_646 ?
Cs1 Br3 Cs1 78.03(8) 12_646 3_645 ?
Cs1 Br3 Cs1 157.39(11) 9_666 4_565 ?
Cs1 Br3 Cs1 83.97(4) 2_665 3_645 ?
Cs1 Br3 Cs1 88.84(3) 9_666 11_566 ?
Cs1 Br3 Cs1 113.01(9) 11_566 3_645 ?
Cs1 Br3 Cs1 157.39(11) 2_665 11_566 ?
Cs1 Br3 Cs1 86.68(8) 4_565 11_566 ?
Cs1 Br3 Cs1 61.75(6) 11_566 12_646 ?
Pb1 Br5 Cs1 80.38(6) . . ?
Pb1 Br5 Cs1 80.38(6) . 4_565 ?
Pb1 Br5 Cs1 80.38(6) . 2_665 ?
Pb1 Br5 Cs1 80.38(6) . 3_655 ?
Cs1 Br5 Cs1 88.40(2) 2_665 3_655 ?
Cs1 Br5 Cs1 88.40(2) 2_665 4_565 ?
Cs1 Br5 Cs1 88.40(2) . 3_655 ?
Cs1 Br5 Cs1 160.75(12) . 2_665 ?
Cs1 Br5 Cs1 160.75(12) 4_565 3_655 ?
Cs1 Br5 Cs1 88.40(2) . 4_565 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_2_47
_database_code_depnum_ccdc_archive 'CCDC 2313405'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.0669(16)
_cell_length_b                   13.0669(16)
_cell_length_c                   16.730(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2473.8(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    813
_cell_measurement_temperature    293
_cell_measurement_pressure       2470000(30000)
_cell_measurement_theta_max      22.5150
_cell_measurement_theta_min      2.9870
_exptl_absorpt_coefficient_mu    33.427
_exptl_absorpt_correction_T_max  0.07140
_exptl_absorpt_correction_T_min  0.04479
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 2.47(3) GPa
(2470000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.907
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  
;
'Previously applied pressure - 0.37 GPa; 0.93 GPa; 0.23 GPa; 0.79 GPa; 1.25 GPa; 1.43 GPa; 1.59 GPa; 1.78 GPa;
 2.09 GPa.'
;
_diffrn_reflns_number            3925
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.658
_diffrn_reflns_Laue_measured_fraction_max 0.491
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_point_group_measured_fraction_full 0.658
_diffrn_reflns_point_group_measured_fraction_max 0.491
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.779
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.658
_diffrn_measured_fraction_theta_max 0.491
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                269
_reflns_number_total             391
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -3.346
_refine_diff_density_rms         0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         391
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+315.6314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1430
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0340(8) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62075(16) 0.250000 0.0413(8) Uani 1 2 d S T P . .
Br4 Br 0.3658(2) 0.4992(2) 0.06288(18) 0.0417(9) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0632(15) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.3199(9) . ?
Pb1 Cs3 4.3199(9) 27 ?
Pb1 Cs3 4.3199(9) 3_565 ?
Pb1 Cs3 4.3200(9) 26_455 ?
Pb1 Br4 2.986(2) 2_665 ?
Pb1 Br4 2.986(2) 27 ?
Pb1 Br4 2.986(2) 26_455 ?
Pb1 Br4 2.986(2) . ?
Pb1 Br4 2.986(2) 25_565 ?
Pb1 Br4 2.986(2) 3_565 ?
Pb1 Cs1 4.1824(8) 25_565 ?
Pb1 Cs1 4.1824(8) . ?
Cs3 Cs3 4.9489(9) 33 ?
Cs3 Cs3 4.9489(9) 27 ?
Cs3 Br4 3.556(3) 7_455 ?
Cs3 Br4 3.519(3) 36_455 ?
Cs3 Br4 3.637(3) 34 ?
Cs3 Br4 3.637(3) 26_455 ?
Cs3 Br4 3.544(3) 5_565 ?
Cs3 Br4 3.544(3) 3_565 ?
Cs3 Br4 3.519(3) 25_565 ?
Cs3 Br4 3.556(3) 18_554 ?
Br4 Cs1 3.447(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.107(6) 26_455 27 ?
Cs3 Pb1 Cs3 69.893(6) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.892(5) . 26_455 ?
Cs3 Pb1 Cs3 110.107(5) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.892(5) . 27 ?
Br4 Pb1 Cs3 56.21(5) 25_565 3_565 ?
Br4 Pb1 Cs3 54.40(6) 26_455 27 ?
Br4 Pb1 Cs3 125.60(6) . 26_455 ?
Br4 Pb1 Cs3 125.60(6) 26_455 3_565 ?
Br4 Pb1 Cs3 126.08(5) . . ?
Br4 Pb1 Cs3 126.08(5) 3_565 3_565 ?
Br4 Pb1 Cs3 53.92(5) 25_565 . ?
Br4 Pb1 Cs3 53.92(5) 27 3_565 ?
Br4 Pb1 Cs3 126.08(5) 27 27 ?
Br4 Pb1 Cs3 54.40(6) 2_665 3_565 ?
Br4 Pb1 Cs3 53.92(5) 2_665 26_455 ?
Br4 Pb1 Cs3 123.79(5) . 3_565 ?
Br4 Pb1 Cs3 125.60(6) 27 . ?
Br4 Pb1 Cs3 56.21(5) 26_455 . ?
Br4 Pb1 Cs3 123.79(5) 25_565 27 ?
Br4 Pb1 Cs3 56.21(5) . 27 ?
Br4 Pb1 Cs3 53.92(5) 3_565 27 ?
Br4 Pb1 Cs3 54.40(6) 3_565 . ?
Br4 Pb1 Cs3 125.60(6) 2_665 27 ?
Br4 Pb1 Cs3 56.21(5) 3_565 26_455 ?
Br4 Pb1 Cs3 123.79(5) 27 26_455 ?
Br4 Pb1 Cs3 54.40(6) 25_565 26_455 ?
Br4 Pb1 Cs3 126.08(5) 26_455 26_455 ?
Br4 Pb1 Cs3 123.79(5) 2_665 . ?
Br4 Pb1 Br4 89.58(8) 25_565 27 ?
Br4 Pb1 Br4 90.42(8) 26_455 . ?
Br4 Pb1 Br4 89.58(8) 25_565 26_455 ?
Br4 Pb1 Br4 89.58(8) 26_455 27 ?
Br4 Pb1 Br4 90.42(8) 27 . ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 90.42(8) 25_565 2_665 ?
Br4 Pb1 Br4 89.58(8) 3_565 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 89.58(8) 2_665 . ?
Br4 Pb1 Br4 89.58(8) 3_565 2_665 ?
Br4 Pb1 Br4 90.42(8) 26_455 3_565 ?
Br4 Pb1 Br4 90.42(8) 27 2_665 ?
Br4 Pb1 Br4 90.42(8) 25_565 3_565 ?
Br4 Pb1 Cs1 54.44(6) 27 25_565 ?
Br4 Pb1 Cs1 54.44(6) . . ?
Br4 Pb1 Cs1 125.56(6) 27 . ?
Br4 Pb1 Cs1 125.56(6) 2_665 25_565 ?
Br4 Pb1 Cs1 54.44(6) 3_565 . ?
Br4 Pb1 Cs1 125.56(6) . 25_565 ?
Br4 Pb1 Cs1 54.44(6) 2_665 . ?
Br4 Pb1 Cs1 125.56(6) 25_565 . ?
Br4 Pb1 Cs1 125.56(6) 3_565 25_565 ?
Br4 Pb1 Cs1 125.56(6) 26_455 . ?
Br4 Pb1 Cs1 54.44(6) 25_565 25_565 ?
Br4 Pb1 Cs1 54.44(6) 26_455 25_565 ?
Cs1 Pb1 Cs3 71.172(5) 25_565 3_565 ?
Cs1 Pb1 Cs3 108.827(5) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.828(6) . . ?
Cs1 Pb1 Cs3 71.172(5) 25_565 . ?
Cs1 Pb1 Cs3 71.173(5) . 26_455 ?
Cs1 Pb1 Cs3 108.827(6) 25_565 27 ?
Cs1 Pb1 Cs3 71.173(6) . 27 ?
Cs1 Pb1 Cs3 108.828(6) . 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 137.15(5) . 4_455 ?
Pb1 Cs3 Cs3 88.52(5) 4_455 27 ?
Pb1 Cs3 Cs3 55.054(2) 4_455 33 ?
Pb1 Cs3 Cs3 55.054(3) . 27 ?
Pb1 Cs3 Cs3 159.81(3) . 33 ?
Cs3 Cs3 Cs3 142.82(5) 27 33 ?
Br4 Cs3 Pb1 43.01(4) 34 4_455 ?
Br4 Cs3 Pb1 113.21(4) 7_455 . ?
Br4 Cs3 Pb1 96.27(5) 34 . ?
Br4 Cs3 Pb1 43.24(4) 3_565 . ?
Br4 Cs3 Pb1 43.02(4) 26_455 . ?
Br4 Cs3 Pb1 97.51(4) 7_455 4_455 ?
Br4 Cs3 Pb1 43.29(4) 25_565 . ?
Br4 Cs3 Pb1 96.27(5) 26_455 4_455 ?
Br4 Cs3 Pb1 153.99(5) 36_455 . ?
Br4 Cs3 Pb1 125.81(5) 5_565 . ?
Br4 Cs3 Pb1 125.81(5) 3_565 4_455 ?
Br4 Cs3 Pb1 43.24(4) 5_565 4_455 ?
Br4 Cs3 Pb1 153.99(5) 25_565 4_455 ?
Br4 Cs3 Pb1 97.51(4) 18_554 . ?
Br4 Cs3 Pb1 43.29(4) 36_455 4_455 ?
Br4 Cs3 Pb1 113.21(4) 18_554 4_455 ?
Br4 Cs3 Cs3 47.21(4) 7_455 33 ?
Br4 Cs3 Cs3 45.85(5) 34 27 ?
Br4 Cs3 Cs3 151.13(5) 3_565 33 ?
Br4 Cs3 Cs3 135.43(5) 26_455 33 ?
Br4 Cs3 Cs3 117.64(6) 25_565 33 ?
Br4 Cs3 Cs3 98.33(4) 25_565 27 ?
Br4 Cs3 Cs3 87.70(5) 18_554 33 ?
Br4 Cs3 Cs3 103.79(7) 36_455 27 ?
Br4 Cs3 Cs3 45.66(5) 26_455 27 ?
Br4 Cs3 Cs3 45.31(4) 3_565 27 ?
Br4 Cs3 Cs3 45.73(5) 36_455 33 ?
Br4 Cs3 Cs3 112.42(6) 5_565 27 ?
Br4 Cs3 Cs3 47.22(4) 5_565 33 ?
Br4 Cs3 Cs3 102.24(5) 18_554 27 ?
Br4 Cs3 Cs3 164.89(4) 7_455 27 ?
Br4 Cs3 Cs3 98.06(4) 34 33 ?
Br4 Cs3 Br4 70.43(7) 25_565 7_455 ?
Br4 Cs3 Br4 157.36(10) 3_565 5_565 ?
Br4 Cs3 Br4 111.84(8) 36_455 3_565 ?
Br4 Cs3 Br4 89.94(6) 36_455 7_455 ?
Br4 Cs3 Br4 134.80(5) 5_565 18_554 ?
Br4 Cs3 Br4 135.03(5) 36_455 26_455 ?
Br4 Cs3 Br4 88.25(7) 3_565 34 ?
Br4 Cs3 Br4 72.32(8) 3_565 26_455 ?
Br4 Cs3 Br4 70.43(7) 36_455 18_554 ?
Br4 Cs3 Br4 119.58(3) 18_554 34 ?
Br4 Cs3 Br4 73.73(8) 25_565 3_565 ?
Br4 Cs3 Br4 71.99(8) 25_565 26_455 ?
Br4 Cs3 Br4 111.84(8) 25_565 5_565 ?
Br4 Cs3 Br4 88.25(7) 5_565 26_455 ?
Br4 Cs3 Br4 73.73(8) 36_455 5_565 ?
Br4 Cs3 Br4 136.86(8) 18_554 26_455 ?
Br4 Cs3 Br4 89.94(6) 25_565 18_554 ?
Br4 Cs3 Br4 119.58(3) 7_455 26_455 ?
Br4 Cs3 Br4 65.01(7) 3_565 18_554 ?
Br4 Cs3 Br4 63.27(8) 34 26_455 ?
Br4 Cs3 Br4 152.95(10) 25_565 36_455 ?
Br4 Cs3 Br4 134.80(6) 3_565 7_455 ?
Br4 Cs3 Br4 72.32(8) 5_565 34 ?
Br4 Cs3 Br4 65.01(7) 5_565 7_455 ?
Br4 Cs3 Br4 136.86(8) 7_455 34 ?
Br4 Cs3 Br4 88.15(10) 18_554 7_455 ?
Br4 Cs3 Br4 135.03(5) 25_565 34 ?
Br4 Cs3 Br4 71.99(8) 36_455 34 ?
Pb1 Br4 Cs3 82.79(6) . 25_565 ?
Pb1 Br4 Cs3 164.80(9) . 13_544 ?
Pb1 Br4 Cs3 82.36(7) . 2_665 ?
Pb1 Br4 Cs3 80.78(6) . 27 ?
Pb1 Br4 Cs1 80.76(6) . . ?
Cs3 Br4 Cs3 88.96(7) 25_565 2_665 ?
Cs3 Br4 Cs3 163.47(8) 25_565 27 ?
Cs3 Br4 Cs3 109.57(7) 25_565 13_544 ?
Cs3 Br4 Cs3 86.94(6) 13_544 27 ?
Cs3 Br4 Cs3 106.05(6) 2_665 13_544 ?
Cs3 Br4 Cs3 87.12(6) 2_665 27 ?
Cs1 Br4 Cs3 88.59(6) . 27 ?
Cs1 Br4 Cs3 163.05(8) . 2_665 ?
Cs1 Br4 Cs3 90.53(6) . 25_565 ?
Cs1 Br4 Cs3 90.07(8) . 13_544 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 124.292(8) 10_454 27 ?
Pb1 Cs1 Cs3 55.709(8) 10_454 21_665 ?
Pb1 Cs1 Cs3 124.292(9) 10_454 25_565 ?
Pb1 Cs1 Cs3 55.708(8) . 25_565 ?
Pb1 Cs1 Cs3 55.708(8) . 27 ?
Pb1 Cs1 Cs3 124.291(8) 10_454 26_455 ?
Pb1 Cs1 Cs3 124.291(8) . 21_665 ?
Pb1 Cs1 Cs3 55.709(8) . 26_455 ?
Cs3 Cs1 Cs3 91.368(11) 27 25_565 ?
Cs3 Cs1 Cs3 69.93(2) 26_455 21_665 ?
Cs3 Cs1 Cs3 142.82(5) 21_665 27 ?
Cs3 Cs1 Cs3 91.367(12) 26_455 25_565 ?
Cs3 Cs1 Cs3 91.367(12) 26_455 27 ?
Cs3 Cs1 Cs3 119.91(4) 21_665 25_565 ?
Br4 Cs1 Pb1 44.80(4) 3_565 . ?
Br4 Cs1 Pb1 44.80(4) 2_665 . ?
Br4 Cs1 Pb1 44.80(4) 11_564 10_454 ?
Br4 Cs1 Pb1 135.20(4) 12_554 . ?
Br4 Cs1 Pb1 135.20(4) 10_454 . ?
Br4 Cs1 Pb1 135.20(4) 3_565 10_454 ?
Br4 Cs1 Pb1 44.80(4) 12_554 10_454 ?
Br4 Cs1 Pb1 44.80(4) 10_454 10_454 ?
Br4 Cs1 Pb1 44.80(4) . . ?
Br4 Cs1 Pb1 135.20(4) 2_665 10_454 ?
Br4 Cs1 Pb1 135.20(4) 11_564 . ?
Br4 Cs1 Pb1 135.20(4) . 10_454 ?
Br4 Cs1 Cs3 47.28(5) 3_565 26_455 ?
Br4 Cs1 Cs3 88.91(4) 12_554 27 ?
Br4 Cs1 Cs3 105.01(5) 10_454 27 ?
Br4 Cs1 Cs3 88.91(4) 10_454 26_455 ?
Br4 Cs1 Cs3 45.32(4) . 25_565 ?
Br4 Cs1 Cs3 45.32(4) 2_665 26_455 ?
Br4 Cs1 Cs3 47.28(5) . 27 ?
Br4 Cs1 Cs3 100.49(4) . 26_455 ?
Br4 Cs1 Cs3 163.61(4) 10_454 25_565 ?
Br4 Cs1 Cs3 105.01(5) 11_564 26_455 ?
Br4 Cs1 Cs3 105.01(5) 12_554 25_565 ?
Br4 Cs1 Cs3 163.61(4) 12_554 26_455 ?
Br4 Cs1 Cs3 100.49(4) 2_665 27 ?
Br4 Cs1 Cs3 105.01(5) 3_565 21_665 ?
Br4 Cs1 Cs3 163.61(4) 11_564 27 ?
Br4 Cs1 Cs3 45.32(4) 10_454 21_665 ?
Br4 Cs1 Cs3 100.49(4) 3_565 25_565 ?
Br4 Cs1 Cs3 88.91(4) 2_665 21_665 ?
Br4 Cs1 Cs3 47.28(5) 2_665 25_565 ?
Br4 Cs1 Cs3 163.61(4) . 21_665 ?
Br4 Cs1 Cs3 88.91(4) 11_564 25_565 ?
Br4 Cs1 Cs3 47.28(5) 11_564 21_665 ?
Br4 Cs1 Cs3 100.50(4) 12_554 21_665 ?
Br4 Cs1 Cs3 45.32(4) 3_565 27 ?
Br4 Cs1 Br4 75.21(7) 2_665 . ?
Br4 Cs1 Br4 75.21(7) 3_565 2_665 ?
Br4 Cs1 Br4 75.21(7) 10_454 12_554 ?
Br4 Cs1 Br4 150.35(8) 3_565 11_564 ?
Br4 Cs1 Br4 127.71(8) . 11_564 ?
Br4 Cs1 Br4 75.21(7) 10_454 11_564 ?
Br4 Cs1 Br4 75.21(7) 11_564 12_554 ?
Br4 Cs1 Br4 91.71(9) 2_665 11_564 ?
Br4 Cs1 Br4 127.71(8) 10_454 2_665 ?
Br4 Cs1 Br4 150.35(8) 10_454 . ?
Br4 Cs1 Br4 127.71(8) 3_565 12_554 ?
Br4 Cs1 Br4 150.35(8) 2_665 12_554 ?
Br4 Cs1 Br4 91.71(9) 3_565 10_454 ?
Br4 Cs1 Br4 91.71(9) . 12_554 ?
Br4 Cs1 Br4 75.21(7) 3_565 . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_atm
_database_code_depnum_ccdc_archive 'CCDC 2313407'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-07-20
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.6949(2)
_cell_length_b                   13.6949(2)
_cell_length_c                   17.3030(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2810.43(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    293
_cell_measurement_theta_min      2.0640
_cell_measurement_theta_max      29.9670
_exptl_absorpt_coefficient_mu    29.423
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_number            7629
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.076
_diffrn_reflns_theta_min         2.914
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                836
_reflns_number_total             897
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.481
_refine_diff_density_min         -2.349
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         897
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+17.1056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0577
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.000000 0.000000 0.000000 0.02764(11) Uani 1 6 d S T P . .
Cs1 Cs 0.70840(3) -0.333333 -0.083333 0.04094(13) Uani 1 2 d S T P . .
Cs2 Cs 0.333333 -0.333333 -0.083333 0.0544(2) Uani 1 6 d S T P . .
Br2 Br 1.02897(4) -0.16353(4) -0.10126(3) 0.04052(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs1 4.54260(18) 20_665 ?
Pb1 Cs1 4.54265(17) . ?
Pb1 Cs1 4.54260(17) 2_645 ?
Pb1 Cs1 4.54264(17) 19_755 ?
Pb1 Cs2 4.32582(8) 31_644 ?
Pb1 Cs2 4.32582(8) 7 ?
Pb1 Br2 3.0219(5) 20_665 ?
Pb1 Br2 3.0219(5) 2_645 ?
Pb1 Br2 3.0219(5) 21_545 ?
Pb1 Br2 3.0219(5) 19_755 ?
Pb1 Br2 3.0219(5) . ?
Pb1 Br2 3.0219(5) 3_765 ?
Cs1 Cs1 5.18385(15) 20_665 ?
Cs1 Cs2 5.1366(4) . ?
Cs1 Br2 3.7448(6) 33_434 ?
Cs1 Br2 3.6954(5) 3_765 ?
Cs1 Br2 3.8168(6) . ?
Cs1 Br2 3.8168(6) 11_444 ?
Cs1 Br2 3.6954(5) 10_534 ?
Cs1 Br2 3.7449(6) 34 ?
Cs1 Br2 3.6898(5) 20_665 ?
Cs1 Br2 3.6898(5) 30_435 ?
Cs2 Br2 3.5616(5) 36_435 ?
Cs2 Br2 3.5617(5) 32_554 ?
Cs2 Br2 3.5616(5) 34 ?
Cs2 Br2 3.5616(5) 35_645 ?
Cs2 Br2 3.5617(5) 33_434 ?
Cs2 Br2 3.5616(5) 31_644 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs1 Pb1 Cs1 180.0 20_665 2_645 ?
Cs1 Pb1 Cs1 110.419(1) 2_645 . ?
Cs1 Pb1 Cs1 69.581(1) 20_665 . ?
Cs1 Pb1 Cs1 180.0 19_755 . ?
Cs1 Pb1 Cs1 69.580(1) 2_645 19_755 ?
Cs1 Pb1 Cs1 110.420(1) 20_665 19_755 ?
Cs2 Pb1 Cs1 71.492(1) 7 20_665 ?
Cs2 Pb1 Cs1 108.508(1) 31_644 20_665 ?
Cs2 Pb1 Cs1 71.493(1) 7 19_755 ?
Cs2 Pb1 Cs1 71.492(1) 31_644 2_645 ?
Cs2 Pb1 Cs1 108.507(1) 31_644 19_755 ?
Cs2 Pb1 Cs1 71.493(1) 31_644 . ?
Cs2 Pb1 Cs1 108.507(1) 7 . ?
Cs2 Pb1 Cs1 108.508(1) 7 2_645 ?
Cs2 Pb1 Cs2 180.0 31_644 7 ?
Br2 Pb1 Cs1 56.385(10) 19_755 19_755 ?
Br2 Pb1 Cs1 56.384(10) 2_645 2_645 ?
Br2 Pb1 Cs1 125.933(10) . 20_665 ?
Br2 Pb1 Cs1 54.067(10) 3_765 . ?
Br2 Pb1 Cs1 126.039(10) 21_545 20_665 ?
Br2 Pb1 Cs1 54.067(10) 21_545 19_755 ?
Br2 Pb1 Cs1 53.961(10) 3_765 20_665 ?
Br2 Pb1 Cs1 56.384(10) . . ?
Br2 Pb1 Cs1 54.068(10) 19_755 20_665 ?
Br2 Pb1 Cs1 53.961(10) 20_665 . ?
Br2 Pb1 Cs1 56.384(10) 20_665 20_665 ?
Br2 Pb1 Cs1 123.615(10) . 19_755 ?
Br2 Pb1 Cs1 123.616(10) 2_645 20_665 ?
Br2 Pb1 Cs1 125.933(10) 3_765 19_755 ?
Br2 Pb1 Cs1 54.067(10) . 2_645 ?
Br2 Pb1 Cs1 126.039(10) 20_665 19_755 ?
Br2 Pb1 Cs1 53.961(10) 21_545 2_645 ?
Br2 Pb1 Cs1 125.933(10) 21_545 . ?
Br2 Pb1 Cs1 126.039(10) 3_765 2_645 ?
Br2 Pb1 Cs1 123.616(10) 19_755 . ?
Br2 Pb1 Cs1 125.932(10) 19_755 2_645 ?
Br2 Pb1 Cs1 126.039(10) 2_645 . ?
Br2 Pb1 Cs1 123.616(10) 20_665 2_645 ?
Br2 Pb1 Cs1 53.961(10) 2_645 19_755 ?
Br2 Pb1 Cs2 54.561(10) 19_755 7 ?
Br2 Pb1 Cs2 125.440(10) . 7 ?
Br2 Pb1 Cs2 125.439(10) 19_755 31_644 ?
Br2 Pb1 Cs2 54.563(10) 20_665 7 ?
Br2 Pb1 Cs2 125.436(10) 3_765 7 ?
Br2 Pb1 Cs2 125.437(10) 2_645 7 ?
Br2 Pb1 Cs2 125.437(10) 20_665 31_644 ?
Br2 Pb1 Cs2 54.560(10) . 31_644 ?
Br2 Pb1 Cs2 54.564(10) 21_545 7 ?
Br2 Pb1 Cs2 125.436(10) 21_545 31_644 ?
Br2 Pb1 Cs2 54.564(10) 3_765 31_644 ?
Br2 Pb1 Cs2 54.563(10) 2_645 31_644 ?
Br2 Pb1 Br2 90.245(14) 21_545 2_645 ?
Br2 Pb1 Br2 180.00(2) 21_545 3_765 ?
Br2 Pb1 Br2 89.754(14) . 3_765 ?
Br2 Pb1 Br2 90.246(14) . 20_665 ?
Br2 Pb1 Br2 90.245(14) 19_755 2_645 ?
Br2 Pb1 Br2 89.755(14) 21_545 20_665 ?
Br2 Pb1 Br2 180.00(3) 20_665 2_645 ?
Br2 Pb1 Br2 180.0 . 19_755 ?
Br2 Pb1 Br2 90.245(14) 3_765 20_665 ?
Br2 Pb1 Br2 89.754(14) . 2_645 ?
Br2 Pb1 Br2 89.755(14) 21_545 19_755 ?
Br2 Pb1 Br2 90.246(14) . 21_545 ?
Br2 Pb1 Br2 89.755(14) 3_765 2_645 ?
Br2 Pb1 Br2 90.245(14) 3_765 19_755 ?
Br2 Pb1 Br2 89.755(14) 19_755 20_665 ?
Pb1 Cs1 Pb1 135.750(10) . 10_534 ?
Pb1 Cs1 Cs1 160.695(6) 10_534 20_665 ?
Pb1 Cs1 Cs1 55.209(1) . 20_665 ?
Pb1 Cs1 Cs2 112.125(5) 10_534 . ?
Pb1 Cs1 Cs2 112.125(5) . . ?
Cs2 Cs1 Cs1 60.302(4) . 20_665 ?
Br2 Cs1 Pb1 41.249(7) . . ?
Br2 Cs1 Pb1 41.249(7) 11_444 10_534 ?
Br2 Cs1 Pb1 97.648(8) 33_434 10_534 ?
Br2 Cs1 Pb1 96.599(10) 11_444 . ?
Br2 Cs1 Pb1 41.462(7) 10_534 10_534 ?
Br2 Cs1 Pb1 41.462(7) 3_765 . ?
Br2 Cs1 Pb1 96.599(10) . 10_534 ?
Br2 Cs1 Pb1 153.843(9) 10_534 . ?
Br2 Cs1 Pb1 126.025(10) 30_435 . ?
Br2 Cs1 Pb1 41.471(7) 20_665 . ?
Br2 Cs1 Pb1 97.650(8) 34 . ?
Br2 Cs1 Pb1 126.025(10) 20_665 10_534 ?
Br2 Cs1 Pb1 114.187(8) 33_434 . ?
Br2 Cs1 Pb1 41.471(7) 30_435 10_534 ?
Br2 Cs1 Pb1 153.844(9) 3_765 10_534 ?
Br2 Cs1 Pb1 114.186(8) 34 10_534 ?
Br2 Cs1 Cs1 47.347(9) 20_665 20_665 ?
Br2 Cs1 Cs1 87.944(9) 33_434 20_665 ?
Br2 Cs1 Cs1 136.528(8) 11_444 20_665 ?
Br2 Cs1 Cs1 152.815(8) 30_435 20_665 ?
Br2 Cs1 Cs1 96.439(7) . 20_665 ?
Br2 Cs1 Cs1 120.499(12) 10_534 20_665 ?
Br2 Cs1 Cs1 47.303(9) 34 20_665 ?
Br2 Cs1 Cs1 45.374(8) 3_765 20_665 ?
Br2 Cs1 Cs2 102.354(10) 20_665 . ?
Br2 Cs1 Cs2 43.896(9) 33_434 . ?
Br2 Cs1 Cs2 147.734(8) 11_444 . ?
Br2 Cs1 Cs2 102.353(10) 30_435 . ?
Br2 Cs1 Cs2 147.734(8) . . ?
Br2 Cs1 Cs2 78.653(10) 3_765 . ?
Br2 Cs1 Cs2 43.894(9) 34 . ?
Br2 Cs1 Cs2 78.654(10) 10_534 . ?
Br2 Cs1 Br2 135.037(10) 20_665 33_434 ?
Br2 Cs1 Br2 69.551(14) 30_435 11_444 ?
Br2 Cs1 Br2 135.530(13) 34 . ?
Br2 Cs1 Br2 66.470(13) 30_435 33_434 ?
Br2 Cs1 Br2 135.527(13) 33_434 11_444 ?
Br2 Cs1 Br2 73.198(13) 3_765 33_434 ?
Br2 Cs1 Br2 89.288(13) 30_435 . ?
Br2 Cs1 Br2 90.317(11) 10_534 33_434 ?
Br2 Cs1 Br2 69.152(14) 10_534 11_444 ?
Br2 Cs1 Br2 87.790(18) 34 33_434 ?
Br2 Cs1 Br2 155.29(2) 20_665 30_435 ?
Br2 Cs1 Br2 69.550(14) 20_665 . ?
Br2 Cs1 Br2 73.196(13) 10_534 34 ?
Br2 Cs1 Br2 114.306(13) 30_435 3_765 ?
Br2 Cs1 Br2 69.153(14) 3_765 . ?
Br2 Cs1 Br2 114.306(13) 20_665 10_534 ?
Br2 Cs1 Br2 133.520(10) 3_765 11_444 ?
Br2 Cs1 Br2 70.888(14) 30_435 10_534 ?
Br2 Cs1 Br2 120.336(5) 34 11_444 ?
Br2 Cs1 Br2 89.288(13) 20_665 11_444 ?
Br2 Cs1 Br2 70.887(14) 20_665 3_765 ?
Br2 Cs1 Br2 157.31(2) 3_765 10_534 ?
Br2 Cs1 Br2 133.519(10) 10_534 . ?
Br2 Cs1 Br2 66.473(13) 20_665 34 ?
Br2 Cs1 Br2 120.335(5) 33_434 . ?
Br2 Cs1 Br2 135.034(10) 30_435 34 ?
Br2 Cs1 Br2 90.317(11) 3_765 34 ?
Br2 Cs1 Br2 64.532(15) . 11_444 ?
Pb1 Cs2 Pb1 180.0 16_534 13_444 ?
Pb1 Cs2 Cs1 89.999(1) 16_534 . ?
Pb1 Cs2 Cs1 56.200(1) 16_534 21_445 ?
Pb1 Cs2 Cs1 90.0 13_444 2_545 ?
Pb1 Cs2 Cs1 90.0 13_444 . ?
Pb1 Cs2 Cs1 90.0 16_534 3_655 ?
Pb1 Cs2 Cs1 123.801(1) 13_444 21_445 ?
Pb1 Cs2 Cs1 90.0 13_444 3_655 ?
Pb1 Cs2 Cs1 90.0 16_534 2_545 ?
Cs1 Cs2 Cs1 145.637(2) . 21_445 ?
Cs1 Cs2 Cs1 60.302(4) 2_545 21_445 ?
Cs1 Cs2 Cs1 120.0 3_655 . ?
Cs1 Cs2 Cs1 70.728(4) 3_655 21_445 ?
Cs1 Cs2 Cs1 120.0 2_545 . ?
Cs1 Cs2 Cs1 119.999(1) 2_545 3_655 ?
Br2 Cs2 Pb1 136.270(8) 32_554 16_534 ?
Br2 Cs2 Pb1 136.272(8) 31_644 16_534 ?
Br2 Cs2 Pb1 136.269(8) 35_645 13_444 ?
Br2 Cs2 Pb1 43.730(8) 33_434 13_444 ?
Br2 Cs2 Pb1 43.732(8) 36_435 16_534 ?
Br2 Cs2 Pb1 136.268(8) 34 13_444 ?
Br2 Cs2 Pb1 43.729(8) 31_644 13_444 ?
Br2 Cs2 Pb1 136.270(8) 36_435 13_444 ?
Br2 Cs2 Pb1 43.730(8) 32_554 13_444 ?
Br2 Cs2 Pb1 43.731(8) 35_645 16_534 ?
Br2 Cs2 Pb1 136.268(8) 33_434 16_534 ?
Br2 Cs2 Pb1 43.730(8) 34 16_534 ?
Br2 Cs2 Cs1 46.803(8) 36_435 2_545 ?
Br2 Cs2 Cs1 46.803(8) 33_434 . ?
Br2 Cs2 Cs1 104.994(8) 36_435 . ?
Br2 Cs2 Cs1 104.993(8) 35_645 2_545 ?
Br2 Cs2 Cs1 99.920(8) 34 21_445 ?
Br2 Cs2 Cs1 46.805(8) 31_644 2_545 ?
Br2 Cs2 Cs1 46.803(8) 34 . ?
Br2 Cs2 Cs1 115.201(8) 34 2_545 ?
Br2 Cs2 Cs1 45.455(8) 35_645 21_445 ?
Br2 Cs2 Cs1 115.202(8) 32_554 2_545 ?
Br2 Cs2 Cs1 163.300(8) 33_434 21_445 ?
Br2 Cs2 Cs1 104.995(8) 33_434 2_545 ?
Br2 Cs2 Cs1 115.199(8) 31_644 . ?
Br2 Cs2 Cs1 115.200(8) 36_435 3_655 ?
Br2 Cs2 Cs1 104.992(8) 32_554 . ?
Br2 Cs2 Cs1 46.803(8) 35_645 3_655 ?
Br2 Cs2 Cs1 47.410(9) 36_435 21_445 ?
Br2 Cs2 Cs1 104.994(8) 31_644 3_655 ?
Br2 Cs2 Cs1 89.917(8) 31_644 21_445 ?
Br2 Cs2 Cs1 104.994(8) 34 3_655 ?
Br2 Cs2 Cs1 104.457(9) 32_554 21_445 ?
Br2 Cs2 Cs1 46.805(8) 32_554 3_655 ?
Br2 Cs2 Cs1 115.201(8) 33_434 3_655 ?
Br2 Cs2 Cs1 115.201(8) 35_645 . ?
Br2 Cs2 Br2 129.600(16) 35_645 31_644 ?
Br2 Cs2 Br2 73.548(12) 36_435 35_645 ?
Br2 Cs2 Br2 73.547(12) 31_644 32_554 ?
Br2 Cs2 Br2 129.599(16) 36_435 33_434 ?
Br2 Cs2 Br2 150.014(16) 36_435 32_554 ?
Br2 Cs2 Br2 73.548(12) 35_645 34 ?
Br2 Cs2 Br2 73.545(12) 32_554 33_434 ?
Br2 Cs2 Br2 150.011(16) 35_645 33_434 ?
Br2 Cs2 Br2 150.012(16) 31_644 34 ?
Br2 Cs2 Br2 129.597(16) 34 32_554 ?
Br2 Cs2 Br2 93.607(15) 35_645 32_554 ?
Br2 Cs2 Br2 73.547(12) 31_644 33_434 ?
Br2 Cs2 Br2 93.608(15) 36_435 31_644 ?
Br2 Cs2 Br2 93.606(15) 34 33_434 ?
Br2 Cs2 Br2 73.548(12) 36_435 34 ?
Pb1 Br2 Cs1 84.568(12) . 21_545 ?
Pb1 Br2 Cs1 82.367(11) . . ?
Pb1 Br2 Cs1 84.470(12) . 2_645 ?
Pb1 Br2 Cs1 165.796(18) . 32_654 ?
Pb1 Br2 Cs2 81.710(11) . 31_644 ?
Cs1 Br2 Cs1 106.803(13) 2_645 32_654 ?
Cs1 Br2 Cs1 89.163(12) 21_545 2_645 ?
Cs1 Br2 Cs1 166.641(15) 2_645 . ?
Cs1 Br2 Cs1 87.334(11) 21_545 . ?
Cs1 Br2 Cs1 86.554(10) 32_654 . ?
Cs1 Br2 Cs1 103.830(11) 21_545 32_654 ?
Cs2 Br2 Cs1 89.201(11) 31_644 . ?
Cs2 Br2 Cs1 166.177(15) 31_644 21_545 ?
Cs2 Br2 Cs1 91.158(12) 31_644 2_645 ?
Cs2 Br2 Cs1 89.302(12) 31_644 32_654 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_0_59
_database_code_depnum_ccdc_archive 'CCDC 2313408'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-01
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.4861(8)
_cell_length_b                   13.4861(8)
_cell_length_c                   17.130(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2698.1(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1618
_cell_measurement_temperature    293
_cell_measurement_pressure       590000(30000)
_cell_measurement_theta_max      25.3640
_cell_measurement_theta_min      2.9990
_exptl_absorpt_coefficient_mu    30.648
_exptl_absorpt_correction_T_max  0.05141
_exptl_absorpt_correction_T_min  0.02719
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.59(3) GPa
(590000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.045
_exptl_crystal_size_rad          0.05
_exptl_crystal_pressure_history  'Previously applied pressure - 0.04 GPa.'
_diffrn_reflns_number            4407
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.501
_diffrn_reflns_Laue_measured_fraction_max 0.385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_point_group_measured_fraction_full 0.501
_diffrn_reflns_point_group_measured_fraction_max 0.385
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.354
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.501
_diffrn_measured_fraction_theta_max 0.385
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                261
_reflns_number_total             321
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         321
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+33.4418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0580
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0347(4) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62378(7) 0.250000 0.0446(5) Uani 1 2 d S T P . .
Br4 Br 0.36339(9) 0.50166(9) 0.06461(10) 0.0456(5) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0611(9) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.4699(4) . ?
Pb1 Cs3 4.4699(5) 27 ?
Pb1 Cs3 4.4700(4) 26_455 ?
Pb1 Cs3 4.4699(5) 3_565 ?
Pb1 Br4 3.0123(13) 2_665 ?
Pb1 Br4 3.0122(13) 27 ?
Pb1 Br4 3.0123(13) 3_565 ?
Pb1 Br4 3.0123(13) . ?
Pb1 Br4 3.0123(13) 25_565 ?
Pb1 Br4 3.0123(13) 26_455 ?
Pb1 Cs1 4.2825(8) . ?
Pb1 Cs1 4.2825(7) 25_565 ?
Cs3 Cs3 5.1081(5) 33 ?
Cs3 Br4 3.6807(16) 7_455 ?
Cs3 Br4 3.6427(16) 5_565 ?
Cs3 Br4 3.7585(14) 34 ?
Cs3 Br4 3.7584(14) 26_455 ?
Cs3 Br4 3.6366(11) 25_565 ?
Cs3 Br4 3.6365(11) 36_455 ?
Cs3 Br4 3.6427(16) 3_565 ?
Cs3 Br4 3.6806(16) 18_554 ?
Cs3 Cs1 5.0738(10) 7_455 ?
Br4 Cs1 3.5271(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.305(3) 26_455 27 ?
Cs3 Pb1 Cs3 69.695(3) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.694(3) . 26_455 ?
Cs3 Pb1 Cs3 110.305(3) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.694(3) . 27 ?
Br4 Pb1 Cs3 56.34(2) 25_565 3_565 ?
Br4 Pb1 Cs3 54.00(2) 3_565 27 ?
Br4 Pb1 Cs3 125.89(3) . 26_455 ?
Br4 Pb1 Cs3 126.00(2) 3_565 3_565 ?
Br4 Pb1 Cs3 126.00(2) . . ?
Br4 Pb1 Cs3 125.88(3) 26_455 3_565 ?
Br4 Pb1 Cs3 54.00(2) 25_565 . ?
Br4 Pb1 Cs3 54.00(2) 27 3_565 ?
Br4 Pb1 Cs3 126.00(2) 27 27 ?
Br4 Pb1 Cs3 54.12(3) 2_665 3_565 ?
Br4 Pb1 Cs3 54.00(2) 2_665 26_455 ?
Br4 Pb1 Cs3 123.66(2) . 3_565 ?
Br4 Pb1 Cs3 125.88(3) 27 . ?
Br4 Pb1 Cs3 54.12(3) 3_565 . ?
Br4 Pb1 Cs3 123.66(2) 25_565 27 ?
Br4 Pb1 Cs3 56.34(2) . 27 ?
Br4 Pb1 Cs3 54.12(3) 26_455 27 ?
Br4 Pb1 Cs3 56.33(2) 26_455 . ?
Br4 Pb1 Cs3 125.89(3) 2_665 27 ?
Br4 Pb1 Cs3 126.00(2) 26_455 26_455 ?
Br4 Pb1 Cs3 123.66(2) 27 26_455 ?
Br4 Pb1 Cs3 54.11(3) 25_565 26_455 ?
Br4 Pb1 Cs3 56.33(2) 3_565 26_455 ?
Br4 Pb1 Cs3 123.67(2) 2_665 . ?
Br4 Pb1 Br4 89.70(4) 25_565 27 ?
Br4 Pb1 Br4 89.70(4) 3_565 . ?
Br4 Pb1 Br4 90.30(4) 25_565 3_565 ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 90.30(4) 27 . ?
Br4 Pb1 Br4 89.70(4) 26_455 27 ?
Br4 Pb1 Br4 180.00(3) 25_565 . ?
Br4 Pb1 Br4 90.30(4) 25_565 2_665 ?
Br4 Pb1 Br4 90.30(4) 26_455 . ?
Br4 Pb1 Br4 89.70(4) 3_565 2_665 ?
Br4 Pb1 Br4 89.70(4) 2_665 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 90.30(4) 3_565 26_455 ?
Br4 Pb1 Br4 90.30(4) 27 2_665 ?
Br4 Pb1 Br4 89.70(4) 25_565 26_455 ?
Br4 Pb1 Cs1 54.52(3) 27 25_565 ?
Br4 Pb1 Cs1 54.53(3) . . ?
Br4 Pb1 Cs1 125.48(3) 27 . ?
Br4 Pb1 Cs1 125.47(3) 2_665 25_565 ?
Br4 Pb1 Cs1 125.47(3) 26_455 . ?
Br4 Pb1 Cs1 125.47(3) . 25_565 ?
Br4 Pb1 Cs1 54.53(3) 2_665 . ?
Br4 Pb1 Cs1 125.47(3) 25_565 . ?
Br4 Pb1 Cs1 54.53(3) 26_455 25_565 ?
Br4 Pb1 Cs1 54.53(3) 3_565 . ?
Br4 Pb1 Cs1 54.53(3) 25_565 25_565 ?
Br4 Pb1 Cs1 125.47(3) 3_565 25_565 ?
Cs1 Pb1 Cs3 108.624(4) . 3_565 ?
Cs1 Pb1 Cs3 108.623(3) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.624(3) . . ?
Cs1 Pb1 Cs3 71.376(3) 25_565 . ?
Cs1 Pb1 Cs3 71.377(3) . 26_455 ?
Cs1 Pb1 Cs3 108.623(3) 25_565 27 ?
Cs1 Pb1 Cs3 71.377(3) . 27 ?
Cs1 Pb1 Cs3 71.376(3) 25_565 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 136.14(2) . 4_455 ?
Pb1 Cs3 Cs3 55.153(2) 4_455 33 ?
Pb1 Cs3 Cs3 160.445(14) . 33 ?
Pb1 Cs3 Cs1 111.928(12) 4_455 7_455 ?
Pb1 Cs3 Cs1 111.929(12) . 7_455 ?
Br4 Cs3 Pb1 113.910(19) 7_455 . ?
Br4 Cs3 Pb1 96.41(3) 26_455 4_455 ?
Br4 Cs3 Pb1 42.07(2) 5_565 4_455 ?
Br4 Cs3 Pb1 41.84(2) 26_455 . ?
Br4 Cs3 Pb1 125.92(2) 3_565 4_455 ?
Br4 Cs3 Pb1 153.90(3) 36_455 . ?
Br4 Cs3 Pb1 97.56(2) 7_455 4_455 ?
Br4 Cs3 Pb1 42.065(19) 3_565 . ?
Br4 Cs3 Pb1 42.08(2) 25_565 . ?
Br4 Cs3 Pb1 41.84(2) 34 4_455 ?
Br4 Cs3 Pb1 125.92(2) 5_565 . ?
Br4 Cs3 Pb1 96.41(3) 34 . ?
Br4 Cs3 Pb1 97.56(2) 18_554 . ?
Br4 Cs3 Pb1 42.08(2) 36_455 4_455 ?
Br4 Cs3 Pb1 153.90(3) 25_565 4_455 ?
Br4 Cs3 Pb1 113.910(19) 18_554 4_455 ?
Br4 Cs3 Cs3 136.12(3) 26_455 33 ?
Br4 Cs3 Cs3 119.60(3) 25_565 33 ?
Br4 Cs3 Cs3 47.30(2) 5_565 33 ?
Br4 Cs3 Cs3 87.97(2) 18_554 33 ?
Br4 Cs3 Cs3 152.27(2) 3_565 33 ?
Br4 Cs3 Cs3 96.98(2) 34 33 ?
Br4 Cs3 Cs3 45.48(2) 36_455 33 ?
Br4 Cs3 Cs3 47.27(2) 7_455 33 ?
Br4 Cs3 Br4 70.12(3) 36_455 34 ?
Br4 Cs3 Br4 70.12(3) 25_565 26_455 ?
Br4 Cs3 Br4 65.91(3) 5_565 7_455 ?
Br4 Cs3 Br4 71.85(4) 25_565 3_565 ?
Br4 Cs3 Br4 135.91(4) 7_455 34 ?
Br4 Cs3 Br4 71.85(4) 36_455 5_565 ?
Br4 Cs3 Br4 133.94(2) 36_455 26_455 ?
Br4 Cs3 Br4 113.48(4) 25_565 5_565 ?
Br4 Cs3 Br4 70.47(4) 5_565 34 ?
Br4 Cs3 Br4 155.94(5) 3_565 5_565 ?
Br4 Cs3 Br4 155.92(4) 36_455 25_565 ?
Br4 Cs3 Br4 72.33(3) 36_455 18_554 ?
Br4 Cs3 Br4 135.91(4) 18_554 26_455 ?
Br4 Cs3 Br4 90.21(3) 25_565 18_554 ?
Br4 Cs3 Br4 120.065(14) 7_455 26_455 ?
Br4 Cs3 Br4 133.94(2) 25_565 34 ?
Br4 Cs3 Br4 70.47(4) 3_565 26_455 ?
Br4 Cs3 Br4 88.90(3) 3_565 34 ?
Br4 Cs3 Br4 120.064(14) 18_554 34 ?
Br4 Cs3 Br4 88.90(3) 5_565 26_455 ?
Br4 Cs3 Br4 64.01(4) 26_455 34 ?
Br4 Cs3 Br4 72.33(3) 25_565 7_455 ?
Br4 Cs3 Br4 135.06(2) 3_565 7_455 ?
Br4 Cs3 Br4 65.91(3) 3_565 18_554 ?
Br4 Cs3 Br4 113.48(4) 36_455 3_565 ?
Br4 Cs3 Br4 135.06(2) 5_565 18_554 ?
Br4 Cs3 Br4 90.21(3) 36_455 7_455 ?
Br4 Cs3 Br4 88.08(5) 18_554 7_455 ?
Br4 Cs3 Cs1 147.995(18) 26_455 7_455 ?
Br4 Cs3 Cs1 102.03(2) 5_565 7_455 ?
Br4 Cs3 Cs1 44.04(2) 7_455 7_455 ?
Br4 Cs3 Cs1 147.995(18) 34 7_455 ?
Br4 Cs3 Cs1 77.96(2) 36_455 7_455 ?
Br4 Cs3 Cs1 77.96(2) 25_565 7_455 ?
Br4 Cs3 Cs1 102.03(2) 3_565 7_455 ?
Br4 Cs3 Cs1 44.04(2) 18_554 7_455 ?
Cs1 Cs3 Cs3 60.222(9) 7_455 33 ?
Pb1 Br4 Cs3 83.93(3) . 25_565 ?
Pb1 Br4 Cs3 81.82(3) . 27 ?
Pb1 Br4 Cs3 83.82(4) . 2_665 ?
Pb1 Br4 Cs3 165.44(4) . 13_544 ?
Pb1 Br4 Cs1 81.41(3) . . ?
Cs3 Br4 Cs3 86.73(3) 13_544 27 ?
Cs3 Br4 Cs3 87.27(3) 2_665 27 ?
Cs3 Br4 Cs3 89.13(3) 25_565 2_665 ?
Cs3 Br4 Cs3 165.60(4) 25_565 27 ?
Cs3 Br4 Cs3 107.67(3) 25_565 13_544 ?
Cs3 Br4 Cs3 104.67(3) 2_665 13_544 ?
Cs1 Br4 Cs3 88.98(3) . 27 ?
Cs1 Br4 Cs3 165.13(4) . 2_665 ?
Cs1 Br4 Cs3 89.46(4) . 13_544 ?
Cs1 Br4 Cs3 90.96(3) . 25_565 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 56.020(6) . 26_455 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 123.980(6) 10_454 26_455 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Cs3 Cs1 Cs3 145.428(6) 13_544 26_455 ?
Cs3 Cs1 Cs3 120.0 15_454 14_664 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 70.927(10) 14_664 26_455 ?
Cs3 Cs1 Cs3 60.223(9) 15_454 26_455 ?
Br4 Cs1 Pb1 44.07(2) 12_554 10_454 ?
Br4 Cs1 Pb1 44.07(2) 10_454 10_454 ?
Br4 Cs1 Pb1 44.07(2) 2_665 . ?
Br4 Cs1 Pb1 135.93(2) 11_564 . ?
Br4 Cs1 Pb1 135.93(2) 2_665 10_454 ?
Br4 Cs1 Pb1 135.93(2) 12_554 . ?
Br4 Cs1 Pb1 135.93(2) 10_454 . ?
Br4 Cs1 Pb1 44.07(2) . . ?
Br4 Cs1 Pb1 44.07(2) 11_564 10_454 ?
Br4 Cs1 Pb1 135.93(2) . 10_454 ?
Br4 Cs1 Pb1 44.07(2) 3_565 . ?
Br4 Cs1 Pb1 135.93(2) 3_565 10_454 ?
Br4 Cs1 Cs3 46.50(2) 10_454 15_454 ?
Br4 Cs1 Cs3 47.36(2) 3_565 26_455 ?
Br4 Cs1 Cs3 104.951(18) 2_665 15_454 ?
Br4 Cs1 Cs3 100.08(2) . 26_455 ?
Br4 Cs1 Cs3 89.64(2) 10_454 26_455 ?
Br4 Cs1 Cs3 46.50(2) 3_565 15_454 ?
Br4 Cs1 Cs3 104.951(18) 11_564 13_544 ?
Br4 Cs1 Cs3 163.46(2) 12_554 26_455 ?
Br4 Cs1 Cs3 46.50(2) . 13_544 ?
Br4 Cs1 Cs3 104.951(18) 3_565 13_544 ?
Br4 Cs1 Cs3 115.490(19) 2_665 13_544 ?
Br4 Cs1 Cs3 46.50(2) 2_665 14_664 ?
Br4 Cs1 Cs3 115.489(19) 11_564 15_454 ?
Br4 Cs1 Cs3 104.951(18) 10_454 14_664 ?
Br4 Cs1 Cs3 45.383(19) 2_665 26_455 ?
Br4 Cs1 Cs3 46.50(2) 11_564 14_664 ?
Br4 Cs1 Cs3 104.62(2) 11_564 26_455 ?
Br4 Cs1 Cs3 115.490(19) 12_554 14_664 ?
Br4 Cs1 Cs3 104.949(18) 12_554 15_454 ?
Br4 Cs1 Cs3 104.950(18) . 14_664 ?
Br4 Cs1 Cs3 115.491(19) 10_454 13_544 ?
Br4 Cs1 Cs3 46.50(2) 12_554 13_544 ?
Br4 Cs1 Cs3 115.491(19) 3_565 14_664 ?
Br4 Cs1 Cs3 115.491(19) . 15_454 ?
Br4 Cs1 Br4 74.07(4) 11_564 12_554 ?
Br4 Cs1 Br4 150.10(4) 3_565 11_564 ?
Br4 Cs1 Br4 150.10(4) 2_665 12_554 ?
Br4 Cs1 Br4 74.07(4) 3_565 . ?
Br4 Cs1 Br4 74.07(4) 10_454 11_564 ?
Br4 Cs1 Br4 74.07(4) 2_665 . ?
Br4 Cs1 Br4 74.07(4) 3_565 2_665 ?
Br4 Cs1 Br4 150.10(4) 10_454 . ?
Br4 Cs1 Br4 93.00(5) 2_665 11_564 ?
Br4 Cs1 Br4 129.02(4) 11_564 . ?
Br4 Cs1 Br4 129.02(4) 3_565 12_554 ?
Br4 Cs1 Br4 93.00(5) 12_554 . ?
Br4 Cs1 Br4 74.07(4) 10_454 12_554 ?
Br4 Cs1 Br4 93.00(5) 3_565 10_454 ?
Br4 Cs1 Br4 129.02(4) 2_665 10_454 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_3_53
_database_code_depnum_ccdc_archive 'CCDC 2313409'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   8.8869(9)
_cell_length_b                   8.8869(9)
_cell_length_c                   9.4284(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     744.62(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    617
_cell_measurement_temperature    293
_cell_measurement_pressure       3530000(30000)
_cell_measurement_theta_max      23.5220
_cell_measurement_theta_min      3.1250
_exptl_absorpt_coefficient_mu    37.018
_exptl_absorpt_correction_T_max  0.03167
_exptl_absorpt_correction_T_min  0.01230
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 3.53(3) GPa
(3530000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.052
_exptl_crystal_size_rad          0.06
_exptl_crystal_pressure_history  
'Previously applied pressure - 1.13 GPa; 2.66 GPa; 3.84 GPa; 4.13 GPa; 4.55 GPa; 3.7 GPa.'
_diffrn_reflns_number            3274
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.680
_diffrn_reflns_Laue_measured_fraction_max 0.572
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_point_group_measured_fraction_full 0.680
_diffrn_reflns_point_group_measured_fraction_max 0.572
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.777
_diffrn_reflns_theta_min         3.150
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.680
_diffrn_measured_fraction_theta_max 0.572
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                221
_reflns_number_total             295
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         295
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+6.0340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1138
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0374(6) Uani 1 8 d S T P . .
Cs3 Cs 0.85268(13) 0.64732(13) 0.750000 0.0432(6) Uani 1 2 d S T P . .
Br4 Br 0.3691(3) 0.1818(3) 0.500000 0.0411(7) Uani 1 2 d S T P . .
Br5 Br 0.500000 0.500000 0.8095(3) 0.0426(10) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.1344(6) 9_666 ?
Pb1 Cs3 4.1344(6) 12_656 ?
Pb1 Cs3 4.1344(6) 2_665 ?
Pb1 Cs3 4.1344(6) 3_655 ?
Pb1 Cs3 4.1344(6) 11_566 ?
Pb1 Cs3 4.1344(6) 10_556 ?
Pb1 Br4 3.058(3) 9_666 ?
Pb1 Br4 3.058(3) . ?
Pb1 Br4 3.058(3) 3_655 ?
Pb1 Br4 3.058(3) 11_566 ?
Pb1 Br5 2.918(3) 9_666 ?
Pb1 Br5 2.918(3) . ?
Cs3 Cs3 3.703(3) 2_765 ?
Cs3 Cs3 4.7142(6) 10_556 ?
Cs3 Br4 3.430(2) 5_656 ?
Cs3 Br4 3.427(2) 9_666 ?
Cs3 Br4 3.759(2) 11_666 ?
Cs3 Br4 3.759(2) 13_666 ?
Cs3 Br4 3.427(2) 7_556 ?
Cs3 Br4 3.430(2) 3_655 ?
Cs3 Br5 3.4427(9) 5_656 ?
Cs3 Br5 3.4427(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 108.968(6) 9_666 3_655 ?
Cs3 Pb1 Cs3 71.032(7) 3_655 2_665 ?
Cs3 Pb1 Cs3 69.517(13) 3_655 12_656 ?
Cs3 Pb1 Cs3 71.032(6) 9_666 11_566 ?
Cs3 Pb1 Cs3 180.0 10_556 2_665 ?
Cs3 Pb1 Cs3 180.0 3_655 11_566 ?
Cs3 Pb1 Cs3 69.517(13) 9_666 2_665 ?
Cs3 Pb1 Cs3 71.032(6) 10_556 12_656 ?
Cs3 Pb1 Cs3 108.968(7) 11_566 2_665 ?
Cs3 Pb1 Cs3 110.483(13) 9_666 10_556 ?
Cs3 Pb1 Cs3 71.032(7) 9_666 12_656 ?
Cs3 Pb1 Cs3 108.968(7) 3_655 10_556 ?
Cs3 Pb1 Cs3 110.483(13) 11_566 12_656 ?
Cs3 Pb1 Cs3 71.032(7) 11_566 10_556 ?
Cs3 Pb1 Cs3 108.968(7) 2_665 12_656 ?
Br4 Pb1 Cs3 54.46(4) 9_666 10_556 ?
Br4 Pb1 Cs3 125.54(4) 3_655 12_656 ?
Br4 Pb1 Cs3 125.49(4) 9_666 11_566 ?
Br4 Pb1 Cs3 125.49(4) 11_566 10_556 ?
Br4 Pb1 Cs3 54.51(4) 11_566 9_666 ?
Br4 Pb1 Cs3 54.51(4) 3_655 10_556 ?
Br4 Pb1 Cs3 54.51(4) 9_666 12_656 ?
Br4 Pb1 Cs3 54.46(4) . 9_666 ?
Br4 Pb1 Cs3 54.46(4) 3_655 11_566 ?
Br4 Pb1 Cs3 54.51(4) 9_666 3_655 ?
Br4 Pb1 Cs3 125.54(4) 9_666 9_666 ?
Br4 Pb1 Cs3 54.46(4) 11_566 3_655 ?
Br4 Pb1 Cs3 125.54(4) 11_566 11_566 ?
Br4 Pb1 Cs3 125.54(4) 3_655 3_655 ?
Br4 Pb1 Cs3 54.46(4) 11_566 12_656 ?
Br4 Pb1 Cs3 54.51(4) 11_566 2_665 ?
Br4 Pb1 Cs3 125.49(4) . 12_656 ?
Br4 Pb1 Cs3 125.49(4) 3_655 2_665 ?
Br4 Pb1 Cs3 54.51(4) . 11_566 ?
Br4 Pb1 Cs3 54.46(4) . 2_665 ?
Br4 Pb1 Cs3 125.49(4) 3_655 9_666 ?
Br4 Pb1 Cs3 125.49(4) . 3_655 ?
Br4 Pb1 Cs3 125.54(4) . 10_556 ?
Br4 Pb1 Cs3 125.54(4) 9_666 2_665 ?
Br4 Pb1 Br4 90.000(1) 11_566 . ?
Br4 Pb1 Br4 180.0 11_566 3_655 ?
Br4 Pb1 Br4 90.0 3_655 . ?
Br4 Pb1 Br4 90.0 9_666 11_566 ?
Br4 Pb1 Br4 180.0 9_666 . ?
Br4 Pb1 Br4 90.0 9_666 3_655 ?
Br5 Pb1 Cs3 55.242(7) . 2_665 ?
Br5 Pb1 Cs3 55.242(6) 9_666 11_566 ?
Br5 Pb1 Cs3 55.242(6) . 3_655 ?
Br5 Pb1 Cs3 55.242(6) 9_666 9_666 ?
Br5 Pb1 Cs3 124.758(6) 9_666 3_655 ?
Br5 Pb1 Cs3 55.242(7) 9_666 10_556 ?
Br5 Pb1 Cs3 55.242(6) 9_666 12_656 ?
Br5 Pb1 Cs3 124.758(7) 9_666 2_665 ?
Br5 Pb1 Cs3 124.758(7) . 10_556 ?
Br5 Pb1 Cs3 124.758(6) . 11_566 ?
Br5 Pb1 Cs3 124.758(6) . 12_656 ?
Br5 Pb1 Cs3 124.758(6) . 9_666 ?
Br5 Pb1 Br4 90.0 9_666 11_566 ?
Br5 Pb1 Br4 90.0 9_666 3_655 ?
Br5 Pb1 Br4 90.0 . 11_566 ?
Br5 Pb1 Br4 90.0 . . ?
Br5 Pb1 Br4 90.0 9_666 9_666 ?
Br5 Pb1 Br4 90.0 9_666 . ?
Br5 Pb1 Br4 90.0 . 3_655 ?
Br5 Pb1 Br4 90.0 . 9_666 ?
Br5 Pb1 Br5 180.0 . 9_666 ?
Pb1 Cs3 Pb1 143.62(4) 5_656 . ?
Pb1 Cs3 Cs3 55.242(7) . 10_556 ?
Pb1 Cs3 Cs3 124.758(7) 5_656 10_556 ?
Cs3 Cs3 Pb1 108.19(2) 2_765 . ?
Cs3 Cs3 Pb1 108.19(2) 2_765 5_656 ?
Cs3 Cs3 Cs3 90.0 2_765 10_556 ?
Cs3 Cs3 Br4 54.72(4) 2_765 11_666 ?
Cs3 Cs3 Br4 54.72(4) 2_765 13_666 ?
Br4 Cs3 Pb1 46.55(5) 7_556 5_656 ?
Br4 Cs3 Pb1 46.55(5) 9_666 . ?
Br4 Cs3 Pb1 103.78(6) 9_666 5_656 ?
Br4 Cs3 Pb1 165.15(5) 5_656 . ?
Br4 Cs3 Pb1 46.55(5) 5_656 5_656 ?
Br4 Cs3 Pb1 102.71(3) 11_666 . ?
Br4 Cs3 Pb1 98.08(4) 11_666 5_656 ?
Br4 Cs3 Pb1 98.08(4) 13_666 . ?
Br4 Cs3 Pb1 102.71(3) 13_666 5_656 ?
Br4 Cs3 Pb1 165.15(5) 3_655 5_656 ?
Br4 Cs3 Pb1 103.78(6) 7_556 . ?
Br4 Cs3 Pb1 46.55(5) 3_655 . ?
Br4 Cs3 Cs3 133.45(4) 7_556 10_556 ?
Br4 Cs3 Cs3 63.47(5) 5_656 2_765 ?
Br4 Cs3 Cs3 128.83(3) 13_666 10_556 ?
Br4 Cs3 Cs3 46.55(4) 9_666 10_556 ?
Br4 Cs3 Cs3 51.17(3) 11_666 10_556 ?
Br4 Cs3 Cs3 133.41(3) 5_656 10_556 ?
Br4 Cs3 Cs3 46.59(3) 3_655 10_556 ?
Br4 Cs3 Cs3 63.47(5) 3_655 2_765 ?
Br4 Cs3 Cs3 136.05(4) 9_666 2_765 ?
Br4 Cs3 Cs3 136.05(4) 7_556 2_765 ?
Br4 Cs3 Br4 67.08(7) 5_656 13_666 ?
Br4 Cs3 Br4 78.20(7) 7_556 5_656 ?
Br4 Cs3 Br4 82.73(5) 5_656 11_666 ?
Br4 Cs3 Br4 82.73(5) 3_655 13_666 ?
Br4 Cs3 Br4 142.97(5) 7_556 11_666 ?
Br4 Cs3 Br4 78.20(7) 9_666 3_655 ?
Br4 Cs3 Br4 87.90(8) 7_556 9_666 ?
Br4 Cs3 Br4 109.44(8) 11_666 13_666 ?
Br4 Cs3 Br4 147.95(3) 9_666 5_656 ?
Br4 Cs3 Br4 126.94(10) 5_656 3_655 ?
Br4 Cs3 Br4 91.91(6) 9_666 11_666 ?
Br4 Cs3 Br4 142.97(5) 9_666 13_666 ?
Br4 Cs3 Br4 67.08(7) 3_655 11_666 ?
Br4 Cs3 Br4 91.91(6) 7_556 13_666 ?
Br4 Cs3 Br4 147.95(3) 7_556 3_655 ?
Br4 Cs3 Br5 72.73(6) 7_556 . ?
Br4 Cs3 Br5 75.91(6) 5_656 5_656 ?
Br4 Cs3 Br5 72.73(6) 9_666 5_656 ?
Br4 Cs3 Br5 75.94(6) 7_556 5_656 ?
Br4 Cs3 Br5 125.33(6) 3_655 5_656 ?
Br4 Cs3 Br5 125.33(6) 5_656 . ?
Br4 Cs3 Br5 75.94(6) 9_666 . ?
Br4 Cs3 Br5 75.91(6) 3_655 . ?
Br5 Cs3 Pb1 118.93(5) 5_656 . ?
Br5 Cs3 Pb1 118.93(5) . 5_656 ?
Br5 Cs3 Pb1 44.14(5) 5_656 5_656 ?
Br5 Cs3 Pb1 44.14(5) . . ?
Br5 Cs3 Cs3 112.02(3) 5_656 2_765 ?
Br5 Cs3 Cs3 112.02(3) . 2_765 ?
Br5 Cs3 Cs3 80.62(5) 5_656 10_556 ?
Br5 Cs3 Cs3 99.38(5) . 10_556 ?
Br5 Cs3 Br4 142.73(5) 5_656 13_666 ?
Br5 Cs3 Br4 68.73(5) 5_656 11_666 ?
Br5 Cs3 Br4 68.73(5) . 13_666 ?
Br5 Cs3 Br4 142.73(5) . 11_666 ?
Br5 Cs3 Br5 135.97(5) 5_656 . ?
Pb1 Br4 Cs3 137.24(5) . 3_645 ?
Pb1 Br4 Cs3 78.95(6) . 4_565 ?
Pb1 Br4 Cs3 78.99(6) . 9_666 ?
Pb1 Br4 Cs3 137.24(5) . 12_646 ?
Pb1 Br4 Cs3 78.99(6) . 2_665 ?
Pb1 Br4 Cs3 78.95(6) . 11_566 ?
Cs3 Br4 Cs3 86.90(8) 9_666 2_665 ?
Cs3 Br4 Cs3 88.94(2) 2_665 4_565 ?
Cs3 Br4 Cs3 138.92(9) 2_665 12_646 ?
Cs3 Br4 Cs3 138.92(9) 9_666 3_645 ?
Cs3 Br4 Cs3 83.76(3) 9_666 12_646 ?
Cs3 Br4 Cs3 61.81(5) 4_565 3_645 ?
Cs3 Br4 Cs3 112.92(7) 4_565 12_646 ?
Cs3 Br4 Cs3 77.67(6) 12_646 3_645 ?
Cs3 Br4 Cs3 157.93(10) 9_666 4_565 ?
Cs3 Br4 Cs3 83.76(3) 2_665 3_645 ?
Cs3 Br4 Cs3 88.94(2) 9_666 11_566 ?
Cs3 Br4 Cs3 112.92(7) 11_566 3_645 ?
Cs3 Br4 Cs3 157.93(10) 2_665 11_566 ?
Cs3 Br4 Cs3 86.82(7) 4_565 11_566 ?
Cs3 Br4 Cs3 61.81(5) 11_566 12_646 ?
Pb1 Br5 Cs3 80.62(5) . 2_665 ?
Pb1 Br5 Cs3 80.62(5) . 3_655 ?
Pb1 Br5 Cs3 80.62(5) . 4_565 ?
Pb1 Br5 Cs3 80.62(5) . . ?
Cs3 Br5 Cs3 88.478(15) 4_565 . ?
Cs3 Br5 Cs3 161.24(10) 4_565 3_655 ?
Cs3 Br5 Cs3 161.24(9) 2_665 . ?
Cs3 Br5 Cs3 88.478(15) 2_665 4_565 ?
Cs3 Br5 Cs3 88.479(15) 3_655 . ?
Cs3 Br5 Cs3 88.478(15) 2_665 3_655 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_0_23
_database_code_depnum_ccdc_archive 'CCDC 2313410'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-01
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.6160(8)
_cell_length_b                   13.6160(8)
_cell_length_c                   17.2215(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2765.0(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1526
_cell_measurement_temperature    293
_cell_measurement_pressure       230000(30000)
_cell_measurement_theta_max      24.9410
_cell_measurement_theta_min      2.9180
_exptl_absorpt_coefficient_mu    29.906
_exptl_absorpt_correction_T_max  0.08507
_exptl_absorpt_correction_T_min  0.05887
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.23(3) GPa
(230000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.390
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  
'Previously applied pressure - 0.37 GPa; 0.93 GPa.'
_diffrn_reflns_number            4539
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.663
_diffrn_reflns_Laue_measured_fraction_max 0.527
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_point_group_measured_fraction_full 0.663
_diffrn_reflns_point_group_measured_fraction_max 0.527
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.165
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.663
_diffrn_measured_fraction_theta_max 0.527
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                344
_reflns_number_total             443
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.000165(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         443
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0075P)²+55.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0481
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0317(3) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62430(7) 0.250000 0.0434(4) Uani 1 2 d S T P . .
Br4 Br 0.36280(9) 0.50267(8) 0.06493(7) 0.0438(4) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0571(6) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.5137(4) . ?
Pb1 Cs3 4.5137(4) 27 ?
Pb1 Cs3 4.5138(4) 26_455 ?
Pb1 Cs3 4.5137(4) 3_565 ?
Pb1 Br4 3.0188(11) 2_665 ?
Pb1 Br4 3.0188(11) 3_565 ?
Pb1 Br4 3.0188(11) 26_455 ?
Pb1 Br4 3.0188(11) . ?
Pb1 Br4 3.0188(11) 25_565 ?
Pb1 Br4 3.0188(11) 27 ?
Pb1 Cs1 4.3054(4) . ?
Pb1 Cs1 4.3054(4) 25_565 ?
Cs3 Cs3 5.1528(4) 33 ?
Cs3 Br4 3.7193(13) 7_455 ?
Cs3 Br4 3.6726(10) 25_565 ?
Cs3 Br4 3.7939(12) 34 ?
Cs3 Br4 3.7938(12) 26_455 ?
Cs3 Br4 3.6718(12) 5_565 ?
Cs3 Br4 3.6718(12) 3_565 ?
Cs3 Br4 3.6726(10) 36_455 ?
Cs3 Br4 3.7192(13) 18_554 ?
Cs3 Cs1 5.1156(9) 7_455 ?
Br4 Cs1 3.5443(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.387(2) 26_455 27 ?
Cs3 Pb1 Cs3 69.613(2) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.612(2) . 26_455 ?
Cs3 Pb1 Cs3 110.387(3) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.612(2) . 27 ?
Br4 Pb1 Cs3 56.37(2) 25_565 3_565 ?
Br4 Pb1 Cs3 54.03(2) 26_455 27 ?
Br4 Pb1 Cs3 125.97(2) . 26_455 ?
Br4 Pb1 Cs3 125.97(2) 26_455 3_565 ?
Br4 Pb1 Cs3 125.95(2) . . ?
Br4 Pb1 Cs3 54.05(2) 27 3_565 ?
Br4 Pb1 Cs3 54.05(2) 25_565 . ?
Br4 Pb1 Cs3 125.95(2) 3_565 3_565 ?
Br4 Pb1 Cs3 54.05(2) 3_565 27 ?
Br4 Pb1 Cs3 54.04(2) 2_665 3_565 ?
Br4 Pb1 Cs3 54.05(2) 2_665 26_455 ?
Br4 Pb1 Cs3 123.63(2) . 3_565 ?
Br4 Pb1 Cs3 54.04(2) 3_565 . ?
Br4 Pb1 Cs3 56.37(2) 26_455 . ?
Br4 Pb1 Cs3 123.63(2) 25_565 27 ?
Br4 Pb1 Cs3 56.37(2) . 27 ?
Br4 Pb1 Cs3 125.95(2) 27 27 ?
Br4 Pb1 Cs3 125.97(2) 27 . ?
Br4 Pb1 Cs3 125.97(2) 2_665 27 ?
Br4 Pb1 Cs3 123.63(2) 27 26_455 ?
Br4 Pb1 Cs3 56.37(2) 3_565 26_455 ?
Br4 Pb1 Cs3 54.03(2) 25_565 26_455 ?
Br4 Pb1 Cs3 125.95(2) 26_455 26_455 ?
Br4 Pb1 Cs3 123.63(2) 2_665 . ?
Br4 Pb1 Br4 90.30(3) 25_565 3_565 ?
Br4 Pb1 Br4 90.30(3) 26_455 . ?
Br4 Pb1 Br4 89.70(3) 25_565 26_455 ?
Br4 Pb1 Br4 90.30(3) 26_455 3_565 ?
Br4 Pb1 Br4 89.70(3) 3_565 . ?
Br4 Pb1 Br4 180.0 27 3_565 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 90.30(3) 25_565 2_665 ?
Br4 Pb1 Br4 90.30(3) 27 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 89.70(3) 2_665 . ?
Br4 Pb1 Br4 90.30(3) 27 2_665 ?
Br4 Pb1 Br4 89.70(3) 26_455 27 ?
Br4 Pb1 Br4 89.70(3) 3_565 2_665 ?
Br4 Pb1 Br4 89.70(3) 25_565 27 ?
Br4 Pb1 Cs1 125.48(2) 3_565 25_565 ?
Br4 Pb1 Cs1 54.52(2) . . ?
Br4 Pb1 Cs1 54.52(2) 3_565 . ?
Br4 Pb1 Cs1 125.48(2) 2_665 25_565 ?
Br4 Pb1 Cs1 125.48(2) 27 . ?
Br4 Pb1 Cs1 125.48(2) . 25_565 ?
Br4 Pb1 Cs1 54.52(2) 2_665 . ?
Br4 Pb1 Cs1 125.48(2) 25_565 . ?
Br4 Pb1 Cs1 54.52(2) 27 25_565 ?
Br4 Pb1 Cs1 125.48(2) 26_455 . ?
Br4 Pb1 Cs1 54.52(2) 25_565 25_565 ?
Br4 Pb1 Cs1 54.52(2) 26_455 25_565 ?
Cs1 Pb1 Cs3 108.539(3) . 3_565 ?
Cs1 Pb1 Cs3 108.538(2) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.539(3) . . ?
Cs1 Pb1 Cs3 71.461(3) 25_565 . ?
Cs1 Pb1 Cs3 71.462(3) . 26_455 ?
Cs1 Pb1 Cs3 108.538(2) 25_565 27 ?
Cs1 Pb1 Cs3 71.462(3) . 27 ?
Cs1 Pb1 Cs3 71.461(2) 25_565 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 135.96(2) . 4_455 ?
Pb1 Cs3 Cs3 55.194(1) 4_455 33 ?
Pb1 Cs3 Cs3 160.570(13) . 33 ?
Pb1 Cs3 Cs1 112.022(11) 4_455 7_455 ?
Pb1 Cs3 Cs1 112.023(11) . 7_455 ?
Br4 Cs3 Pb1 114.035(17) 7_455 . ?
Br4 Cs3 Pb1 96.57(2) 26_455 4_455 ?
Br4 Cs3 Pb1 153.87(2) 25_565 4_455 ?
Br4 Cs3 Pb1 41.492(16) 26_455 . ?
Br4 Cs3 Pb1 41.714(17) 36_455 4_455 ?
Br4 Cs3 Pb1 41.716(16) 3_565 . ?
Br4 Cs3 Pb1 97.671(17) 7_455 4_455 ?
Br4 Cs3 Pb1 153.87(2) 36_455 . ?
Br4 Cs3 Pb1 126.00(2) 5_565 . ?
Br4 Cs3 Pb1 41.492(16) 34 4_455 ?
Br4 Cs3 Pb1 41.715(17) 25_565 . ?
Br4 Cs3 Pb1 96.57(2) 34 . ?
Br4 Cs3 Pb1 97.670(17) 18_554 . ?
Br4 Cs3 Pb1 126.00(2) 3_565 4_455 ?
Br4 Cs3 Pb1 41.717(16) 5_565 4_455 ?
Br4 Cs3 Pb1 114.035(17) 18_554 4_455 ?
Br4 Cs3 Cs3 136.379(19) 26_455 33 ?
Br4 Cs3 Cs3 47.343(18) 5_565 33 ?
Br4 Cs3 Cs3 120.09(3) 25_565 33 ?
Br4 Cs3 Cs3 87.84(2) 18_554 33 ?
Br4 Cs3 Cs3 45.437(19) 36_455 33 ?
Br4 Cs3 Cs3 96.668(16) 34 33 ?
Br4 Cs3 Cs3 152.571(18) 3_565 33 ?
Br4 Cs3 Cs3 47.303(18) 7_455 33 ?
Br4 Cs3 Br4 89.13(3) 3_565 34 ?
Br4 Cs3 Br4 89.14(3) 5_565 26_455 ?
Br4 Cs3 Br4 72.79(3) 25_565 7_455 ?
Br4 Cs3 Br4 71.30(3) 5_565 36_455 ?
Br4 Cs3 Br4 135.78(3) 7_455 34 ?
Br4 Cs3 Br4 71.30(3) 3_565 25_565 ?
Br4 Cs3 Br4 69.95(3) 3_565 26_455 ?
Br4 Cs3 Br4 113.95(3) 5_565 25_565 ?
Br4 Cs3 Br4 133.75(2) 25_565 34 ?
Br4 Cs3 Br4 156.72(4) 36_455 25_565 ?
Br4 Cs3 Br4 155.58(4) 3_565 5_565 ?
Br4 Cs3 Br4 66.33(3) 3_565 18_554 ?
Br4 Cs3 Br4 135.78(3) 18_554 26_455 ?
Br4 Cs3 Br4 134.95(2) 5_565 18_554 ?
Br4 Cs3 Br4 120.241(11) 7_455 26_455 ?
Br4 Cs3 Br4 69.95(3) 5_565 34 ?
Br4 Cs3 Br4 133.74(2) 36_455 26_455 ?
Br4 Cs3 Br4 69.52(3) 36_455 34 ?
Br4 Cs3 Br4 120.240(11) 18_554 34 ?
Br4 Cs3 Br4 69.52(3) 25_565 26_455 ?
Br4 Cs3 Br4 64.40(3) 26_455 34 ?
Br4 Cs3 Br4 66.33(3) 5_565 7_455 ?
Br4 Cs3 Br4 90.28(2) 36_455 7_455 ?
Br4 Cs3 Br4 72.79(3) 36_455 18_554 ?
Br4 Cs3 Br4 113.95(3) 3_565 36_455 ?
Br4 Cs3 Br4 90.28(2) 25_565 18_554 ?
Br4 Cs3 Br4 134.95(2) 3_565 7_455 ?
Br4 Cs3 Br4 87.71(4) 18_554 7_455 ?
Br4 Cs3 Cs1 147.798(17) 26_455 7_455 ?
Br4 Cs3 Cs1 78.36(2) 25_565 7_455 ?
Br4 Cs3 Cs1 43.85(2) 7_455 7_455 ?
Br4 Cs3 Cs1 147.798(17) 34 7_455 ?
Br4 Cs3 Cs1 102.21(2) 3_565 7_455 ?
Br4 Cs3 Cs1 102.21(2) 5_565 7_455 ?
Br4 Cs3 Cs1 78.36(2) 36_455 7_455 ?
Br4 Cs3 Cs1 43.86(2) 18_554 7_455 ?
Cs1 Cs3 Cs3 60.239(8) 7_455 33 ?
Pb1 Br4 Cs3 84.25(3) . 2_665 ?
Pb1 Br4 Cs3 82.14(2) . 27 ?
Pb1 Br4 Cs3 84.23(3) . 25_565 ?
Pb1 Br4 Cs3 165.70(4) . 13_544 ?
Pb1 Br4 Cs1 81.56(2) . . ?
Cs3 Br4 Cs3 86.60(2) 13_544 27 ?
Cs3 Br4 Cs3 166.18(3) 25_565 27 ?
Cs3 Br4 Cs3 89.11(3) 2_665 25_565 ?
Cs3 Br4 Cs3 87.28(2) 2_665 27 ?
Cs3 Br4 Cs3 104.06(3) 2_665 13_544 ?
Cs3 Br4 Cs3 107.21(3) 25_565 13_544 ?
Cs1 Br4 Cs3 89.14(2) . 27 ?
Cs1 Br4 Cs3 91.10(3) . 25_565 ?
Cs1 Br4 Cs3 89.51(3) . 13_544 ?
Cs1 Br4 Cs3 165.72(3) . 2_665 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 56.150(4) . 26_455 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 123.850(4) 10_454 26_455 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Cs3 Cs1 Cs3 145.571(5) 13_544 26_455 ?
Cs3 Cs1 Cs3 120.0 15_454 14_664 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 70.826(10) 14_664 26_455 ?
Cs3 Cs1 Cs3 60.240(8) 15_454 26_455 ?
Br4 Cs1 Pb1 43.914(18) 11_564 10_454 ?
Br4 Cs1 Pb1 136.086(18) . 10_454 ?
Br4 Cs1 Pb1 43.915(18) 2_665 . ?
Br4 Cs1 Pb1 136.085(18) 10_454 . ?
Br4 Cs1 Pb1 136.085(18) 2_665 10_454 ?
Br4 Cs1 Pb1 136.086(18) 11_564 . ?
Br4 Cs1 Pb1 43.915(18) . . ?
Br4 Cs1 Pb1 136.086(18) 12_554 . ?
Br4 Cs1 Pb1 43.915(18) 10_454 10_454 ?
Br4 Cs1 Pb1 43.914(18) 12_554 10_454 ?
Br4 Cs1 Pb1 43.915(18) 3_565 . ?
Br4 Cs1 Pb1 136.085(18) 3_565 10_454 ?
Br4 Cs1 Cs3 115.355(17) . 15_454 ?
Br4 Cs1 Cs3 47.406(18) 3_565 26_455 ?
Br4 Cs1 Cs3 104.976(16) 2_665 15_454 ?
Br4 Cs1 Cs3 163.353(17) 12_554 26_455 ?
Br4 Cs1 Cs3 100.054(19) . 26_455 ?
Br4 Cs1 Cs3 46.637(18) 3_565 15_454 ?
Br4 Cs1 Cs3 115.355(17) 10_454 13_544 ?
Br4 Cs1 Cs3 104.509(19) 11_564 26_455 ?
Br4 Cs1 Cs3 46.637(18) 12_554 13_544 ?
Br4 Cs1 Cs3 104.976(16) 3_565 13_544 ?
Br4 Cs1 Cs3 115.355(17) 2_665 13_544 ?
Br4 Cs1 Cs3 46.637(18) 2_665 14_664 ?
Br4 Cs1 Cs3 46.636(18) 10_454 15_454 ?
Br4 Cs1 Cs3 104.975(16) . 14_664 ?
Br4 Cs1 Cs3 45.447(17) 2_665 26_455 ?
Br4 Cs1 Cs3 104.975(16) 10_454 14_664 ?
Br4 Cs1 Cs3 89.722(18) 10_454 26_455 ?
Br4 Cs1 Cs3 46.637(18) 11_564 14_664 ?
Br4 Cs1 Cs3 115.354(17) 11_564 15_454 ?
Br4 Cs1 Cs3 115.354(17) 12_554 14_664 ?
Br4 Cs1 Cs3 46.637(18) . 13_544 ?
Br4 Cs1 Cs3 104.975(16) 11_564 13_544 ?
Br4 Cs1 Cs3 115.356(17) 3_565 14_664 ?
Br4 Cs1 Cs3 104.973(16) 12_554 15_454 ?
Br4 Cs1 Br4 73.83(3) 10_454 11_564 ?
Br4 Cs1 Br4 93.27(4) 3_565 10_454 ?
Br4 Cs1 Br4 93.27(4) 2_665 11_564 ?
Br4 Cs1 Br4 129.29(3) 3_565 12_554 ?
Br4 Cs1 Br4 150.05(3) . 10_454 ?
Br4 Cs1 Br4 150.05(3) 2_665 12_554 ?
Br4 Cs1 Br4 73.84(3) 3_565 2_665 ?
Br4 Cs1 Br4 93.27(4) . 12_554 ?
Br4 Cs1 Br4 129.29(3) 2_665 10_454 ?
Br4 Cs1 Br4 73.83(3) 10_454 12_554 ?
Br4 Cs1 Br4 150.05(3) 3_565 11_564 ?
Br4 Cs1 Br4 73.83(3) 11_564 12_554 ?
Br4 Cs1 Br4 129.29(3) . 11_564 ?
Br4 Cs1 Br4 73.84(3) 3_565 . ?
Br4 Cs1 Br4 73.84(3) 2_665 . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_3_22
_database_code_depnum_ccdc_archive 'CCDC 2313411'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   8.9224(6)
_cell_length_b                   8.9224(6)
_cell_length_c                   9.4553(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     752.73(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    970
_cell_measurement_temperature    293
_cell_measurement_pressure       3220000(30000)
_cell_measurement_theta_max      26.9490
_cell_measurement_theta_min      3.1290
_exptl_absorpt_coefficient_mu    36.619
_exptl_absorpt_correction_T_max  0.03158
_exptl_absorpt_correction_T_min  0.01259
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 3.22(3) GPa
(3220000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.375
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.052
_exptl_crystal_size_rad          0.06
_exptl_crystal_pressure_history  
'Previously applied pressure - 1.13 GPa; 2.66 GPa; 3.84 GPa; 4.13 GPa; 4.55 GPa; 3.7 GPa; 3.53 GPa.'
_diffrn_reflns_number            2865
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.645
_diffrn_reflns_Laue_measured_fraction_max 0.553
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_point_group_measured_fraction_full 0.645
_diffrn_reflns_point_group_measured_fraction_max 0.553
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.921
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.645
_diffrn_measured_fraction_theta_max 0.553
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                214
_reflns_number_total             269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         269
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+5.1157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1250
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0374(7) Uani 1 8 d S T P . .
Cs3 Cs 0.85236(15) 0.64764(15) 0.750000 0.0445(7) Uani 1 2 d S T P . .
Br4 Br 0.3697(3) 0.1826(4) 0.500000 0.0416(9) Uani 1 2 d S T P . .
Br5 Br 0.500000 0.500000 0.8091(4) 0.0430(11) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.1481(6) 9_666 ?
Pb1 Cs3 4.1481(6) 12_656 ?
Pb1 Cs3 4.1481(6) 10_556 ?
Pb1 Cs3 4.1481(6) 3_655 ?
Pb1 Cs3 4.1481(6) 11_566 ?
Pb1 Cs3 4.1481(6) 2_665 ?
Pb1 Br4 3.061(3) . ?
Pb1 Br4 3.061(3) 3_655 ?
Pb1 Br4 3.061(3) 11_566 ?
Pb1 Br4 3.061(3) 9_666 ?
Pb1 Br5 2.922(3) . ?
Pb1 Br5 2.922(3) 9_666 ?
Cs3 Cs3 3.726(4) 2_765 ?
Cs3 Cs3 4.7277(3) 10_556 ?
Cs3 Br4 3.440(3) 5_656 ?
Cs3 Br4 3.436(3) 9_666 ?
Cs3 Br4 3.781(3) 11_666 ?
Cs3 Br4 3.781(3) 13_666 ?
Cs3 Br4 3.436(3) 7_556 ?
Cs3 Br4 3.440(3) 3_655 ?
Cs3 Br5 3.4541(9) 5_656 ?
Cs3 Br5 3.4542(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 108.950(6) 9_666 3_655 ?
Cs3 Pb1 Cs3 108.950(6) 3_655 10_556 ?
Cs3 Pb1 Cs3 69.481(13) 3_655 12_656 ?
Cs3 Pb1 Cs3 71.050(6) 9_666 11_566 ?
Cs3 Pb1 Cs3 180.0 2_665 10_556 ?
Cs3 Pb1 Cs3 180.0 3_655 11_566 ?
Cs3 Pb1 Cs3 110.519(13) 9_666 10_556 ?
Cs3 Pb1 Cs3 108.950(6) 2_665 12_656 ?
Cs3 Pb1 Cs3 71.050(6) 11_566 10_556 ?
Cs3 Pb1 Cs3 69.481(13) 9_666 2_665 ?
Cs3 Pb1 Cs3 71.050(6) 9_666 12_656 ?
Cs3 Pb1 Cs3 71.050(6) 3_655 2_665 ?
Cs3 Pb1 Cs3 110.519(13) 11_566 12_656 ?
Cs3 Pb1 Cs3 108.950(6) 11_566 2_665 ?
Cs3 Pb1 Cs3 71.050(6) 10_556 12_656 ?
Br4 Pb1 Cs3 54.44(5) . 2_665 ?
Br4 Pb1 Cs3 54.43(5) 11_566 12_656 ?
Br4 Pb1 Cs3 54.51(5) . 11_566 ?
Br4 Pb1 Cs3 125.57(5) 9_666 2_665 ?
Br4 Pb1 Cs3 125.57(5) 9_666 9_666 ?
Br4 Pb1 Cs3 54.51(5) 11_566 2_665 ?
Br4 Pb1 Cs3 125.49(5) . 12_656 ?
Br4 Pb1 Cs3 125.49(5) 3_655 9_666 ?
Br4 Pb1 Cs3 125.57(5) 11_566 11_566 ?
Br4 Pb1 Cs3 125.49(5) . 3_655 ?
Br4 Pb1 Cs3 54.44(5) . 9_666 ?
Br4 Pb1 Cs3 54.51(5) 9_666 3_655 ?
Br4 Pb1 Cs3 125.49(5) 9_666 11_566 ?
Br4 Pb1 Cs3 54.43(5) 11_566 3_655 ?
Br4 Pb1 Cs3 54.51(5) 9_666 12_656 ?
Br4 Pb1 Cs3 54.43(5) 9_666 10_556 ?
Br4 Pb1 Cs3 125.57(5) 3_655 12_656 ?
Br4 Pb1 Cs3 125.49(5) 11_566 10_556 ?
Br4 Pb1 Cs3 54.43(5) 3_655 11_566 ?
Br4 Pb1 Cs3 54.51(5) 3_655 10_556 ?
Br4 Pb1 Cs3 54.51(5) 11_566 9_666 ?
Br4 Pb1 Cs3 125.57(5) 3_655 3_655 ?
Br4 Pb1 Cs3 125.49(5) 3_655 2_665 ?
Br4 Pb1 Cs3 125.56(5) . 10_556 ?
Br4 Pb1 Br4 90.0 9_666 3_655 ?
Br4 Pb1 Br4 90.0 9_666 11_566 ?
Br4 Pb1 Br4 180.0 11_566 3_655 ?
Br4 Pb1 Br4 180.0 . 9_666 ?
Br4 Pb1 Br4 90.0 . 3_655 ?
Br4 Pb1 Br4 90.0 . 11_566 ?
Br5 Pb1 Cs3 55.260(6) 9_666 10_556 ?
Br5 Pb1 Cs3 124.740(6) . 11_566 ?
Br5 Pb1 Cs3 124.740(6) 9_666 3_655 ?
Br5 Pb1 Cs3 124.740(6) . 9_666 ?
Br5 Pb1 Cs3 55.260(6) . 3_655 ?
Br5 Pb1 Cs3 55.260(6) . 2_665 ?
Br5 Pb1 Cs3 124.740(6) . 12_656 ?
Br5 Pb1 Cs3 124.740(6) . 10_556 ?
Br5 Pb1 Cs3 124.740(6) 9_666 2_665 ?
Br5 Pb1 Cs3 55.260(6) 9_666 11_566 ?
Br5 Pb1 Cs3 55.260(6) 9_666 12_656 ?
Br5 Pb1 Cs3 55.260(6) 9_666 9_666 ?
Br5 Pb1 Br4 90.0 . 9_666 ?
Br5 Pb1 Br4 90.0 . 11_566 ?
Br5 Pb1 Br4 90.0 9_666 9_666 ?
Br5 Pb1 Br4 90.0 9_666 3_655 ?
Br5 Pb1 Br4 90.0 . . ?
Br5 Pb1 Br4 90.0 . 3_655 ?
Br5 Pb1 Br4 90.0 9_666 11_566 ?
Br5 Pb1 Br4 90.0 9_666 . ?
Br5 Pb1 Br5 180.0 9_666 . ?
Pb1 Cs3 Pb1 143.72(5) 5_656 . ?
Pb1 Cs3 Cs3 55.260(6) . 10_556 ?
Pb1 Cs3 Cs3 124.740(6) 5_656 10_556 ?
Cs3 Cs3 Pb1 108.14(3) 2_765 . ?
Cs3 Cs3 Pb1 108.14(3) 2_765 5_656 ?
Cs3 Cs3 Cs3 90.0 2_765 10_556 ?
Cs3 Cs3 Br4 54.55(5) 2_765 11_666 ?
Cs3 Cs3 Br4 54.55(5) 2_765 13_666 ?
Br4 Cs3 Pb1 46.44(6) 7_556 5_656 ?
Br4 Cs3 Pb1 46.44(6) 9_666 . ?
Br4 Cs3 Pb1 103.95(6) 9_666 5_656 ?
Br4 Cs3 Pb1 165.17(5) 5_656 . ?
Br4 Cs3 Pb1 46.43(5) 5_656 5_656 ?
Br4 Cs3 Pb1 102.79(3) 11_666 . ?
Br4 Cs3 Pb1 98.04(4) 11_666 5_656 ?
Br4 Cs3 Pb1 98.04(4) 13_666 . ?
Br4 Cs3 Pb1 102.79(3) 13_666 5_656 ?
Br4 Cs3 Pb1 165.17(5) 3_655 5_656 ?
Br4 Cs3 Pb1 103.95(6) 7_556 . ?
Br4 Cs3 Pb1 46.43(5) 3_655 . ?
Br4 Cs3 Cs3 133.47(4) 7_556 10_556 ?
Br4 Cs3 Cs3 63.54(6) 5_656 2_765 ?
Br4 Cs3 Cs3 128.70(3) 13_666 10_556 ?
Br4 Cs3 Cs3 46.53(4) 9_666 10_556 ?
Br4 Cs3 Cs3 51.30(3) 11_666 10_556 ?
Br4 Cs3 Cs3 133.40(4) 5_656 10_556 ?
Br4 Cs3 Cs3 46.60(4) 3_655 10_556 ?
Br4 Cs3 Cs3 63.54(6) 3_655 2_765 ?
Br4 Cs3 Cs3 136.00(4) 9_666 2_765 ?
Br4 Cs3 Cs3 136.00(4) 7_556 2_765 ?
Br4 Cs3 Br4 67.14(8) 5_656 13_666 ?
Br4 Cs3 Br4 78.04(8) 7_556 5_656 ?
Br4 Cs3 Br4 82.62(6) 5_656 11_666 ?
Br4 Cs3 Br4 82.62(6) 3_655 13_666 ?
Br4 Cs3 Br4 142.87(5) 7_556 11_666 ?
Br4 Cs3 Br4 78.04(8) 9_666 3_655 ?
Br4 Cs3 Br4 87.99(9) 7_556 9_666 ?
Br4 Cs3 Br4 109.09(10) 11_666 13_666 ?
Br4 Cs3 Br4 148.03(4) 9_666 5_656 ?
Br4 Cs3 Br4 127.08(12) 5_656 3_655 ?
Br4 Cs3 Br4 92.14(7) 9_666 11_666 ?
Br4 Cs3 Br4 142.87(5) 9_666 13_666 ?
Br4 Cs3 Br4 67.14(8) 3_655 11_666 ?
Br4 Cs3 Br4 92.14(7) 7_556 13_666 ?
Br4 Cs3 Br4 148.03(4) 7_556 3_655 ?
Br4 Cs3 Br5 72.99(7) 7_556 . ?
Br4 Cs3 Br5 75.74(6) 5_656 5_656 ?
Br4 Cs3 Br5 72.99(7) 9_666 5_656 ?
Br4 Cs3 Br5 75.79(7) 7_556 5_656 ?
Br4 Cs3 Br5 125.42(6) 3_655 5_656 ?
Br4 Cs3 Br5 125.42(6) 5_656 . ?
Br4 Cs3 Br5 75.79(7) 9_666 . ?
Br4 Cs3 Br5 75.74(6) 3_655 . ?
Br5 Cs3 Pb1 119.07(5) 5_656 . ?
Br5 Cs3 Pb1 119.07(5) . 5_656 ?
Br5 Cs3 Pb1 44.05(5) 5_656 5_656 ?
Br5 Cs3 Pb1 44.05(5) . . ?
Br5 Cs3 Cs3 111.96(3) 5_656 2_765 ?
Br5 Cs3 Cs3 111.96(3) . 2_765 ?
Br5 Cs3 Cs3 80.69(5) 5_656 10_556 ?
Br5 Cs3 Cs3 99.31(5) . 10_556 ?
Br5 Cs3 Br4 142.64(6) 5_656 13_666 ?
Br5 Cs3 Br4 68.83(6) 5_656 11_666 ?
Br5 Cs3 Br4 68.83(6) . 13_666 ?
Br5 Cs3 Br4 142.64(6) . 11_666 ?
Br5 Cs3 Br5 136.09(6) 5_656 . ?
Pb1 Br4 Cs3 137.44(5) . 3_645 ?
Pb1 Br4 Cs3 79.05(7) . 4_565 ?
Pb1 Br4 Cs3 79.12(6) . 9_666 ?
Pb1 Br4 Cs3 137.44(5) . 12_646 ?
Pb1 Br4 Cs3 79.12(6) . 2_665 ?
Pb1 Br4 Cs3 79.05(7) . 11_566 ?
Cs3 Br4 Cs3 86.94(9) 9_666 2_665 ?
Cs3 Br4 Cs3 89.02(3) 2_665 4_565 ?
Cs3 Br4 Cs3 138.59(10) 2_665 12_646 ?
Cs3 Br4 Cs3 138.59(10) 9_666 3_645 ?
Cs3 Br4 Cs3 83.67(4) 9_666 12_646 ?
Cs3 Br4 Cs3 61.92(6) 4_565 3_645 ?
Cs3 Br4 Cs3 112.86(8) 4_565 12_646 ?
Cs3 Br4 Cs3 77.40(7) 12_646 3_645 ?
Cs3 Br4 Cs3 158.18(11) 9_666 4_565 ?
Cs3 Br4 Cs3 83.67(4) 2_665 3_645 ?
Cs3 Br4 Cs3 89.02(3) 9_666 11_566 ?
Cs3 Br4 Cs3 112.86(8) 11_566 3_645 ?
Cs3 Br4 Cs3 158.18(11) 2_665 11_566 ?
Cs3 Br4 Cs3 86.80(8) 4_565 11_566 ?
Cs3 Br4 Cs3 61.92(6) 11_566 12_646 ?
Pb1 Br5 Cs3 80.69(5) . 2_665 ?
Pb1 Br5 Cs3 80.69(5) . 3_655 ?
Pb1 Br5 Cs3 80.69(5) . 4_565 ?
Pb1 Br5 Cs3 80.69(5) . . ?
Cs3 Br5 Cs3 88.501(17) 4_565 . ?
Cs3 Br5 Cs3 161.39(11) 4_565 3_655 ?
Cs3 Br5 Cs3 161.39(11) 2_665 . ?
Cs3 Br5 Cs3 88.502(17) 2_665 4_565 ?
Cs3 Br5 Cs3 88.502(17) 3_655 . ?
Cs3 Br5 Cs3 88.502(17) 2_665 3_655 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_1_43
_database_code_depnum_ccdc_archive 'CCDC 2313412'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.2404(11)
_cell_length_b                   13.2404(11)
_cell_length_c                   16.880(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2562.7(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    293
_cell_measurement_pressure       1430000(30000)
_cell_measurement_theta_max      27.2460
_cell_measurement_theta_min      2.9750
_exptl_absorpt_coefficient_mu    32.267
_exptl_absorpt_correction_T_max  0.07546
_exptl_absorpt_correction_T_min  0.04889
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 1.43(3) GPa
(1430000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.736
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  
'Previously applied pressure - 0.37 GPa; 0.93 GPa; 0.23 GPa; 0.79 GPa; 1.25 GPa.'
_diffrn_reflns_number            4110
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.650
_diffrn_reflns_Laue_measured_fraction_max 0.503
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_point_group_measured_fraction_full 0.650
_diffrn_reflns_point_group_measured_fraction_max 0.503
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.415
_diffrn_reflns_theta_min         2.997
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.650
_diffrn_measured_fraction_theta_max 0.503
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                303
_reflns_number_total             399
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         399
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     ?
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0829
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0316(5) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62191(11) 0.250000 0.0392(5) Uani 1 2 d S T P . .
Br4 Br 0.36495(14) 0.50032(13) 0.06370(12) 0.0401(6) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0582(9) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.3810(6) . ?
Pb1 Cs3 4.3810(6) 27 ?
Pb1 Cs3 4.3810(6) 26_455 ?
Pb1 Cs3 4.3810(6) 3_565 ?
Pb1 Br4 2.9949(17) 2_665 ?
Pb1 Br4 2.9949(17) 27 ?
Pb1 Br4 2.9949(17) 3_565 ?
Pb1 Br4 2.9949(17) . ?
Pb1 Br4 2.9950(17) 25_565 ?
Pb1 Br4 2.9949(17) 26_455 ?
Pb1 Cs1 4.2200(5) . ?
Pb1 Cs1 4.2200(5) 25_565 ?
Cs3 Cs3 5.0129(6) 27 ?
Cs3 Br4 3.609(2) 7_455 ?
Cs3 Br4 3.581(2) 5_565 ?
Cs3 Br4 3.688(2) 34 ?
Cs3 Br4 3.688(2) 26_455 ?
Cs3 Br4 3.5658(17) 25_565 ?
Cs3 Br4 3.5658(16) 36_455 ?
Cs3 Br4 3.581(2) 3_565 ?
Cs3 Br4 3.608(2) 18_554 ?
Cs3 Cs1 5.0061(15) 7_455 ?
Br4 Cs1 3.4797(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.203(4) 26_455 27 ?
Cs3 Pb1 Cs3 69.796(4) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.796(3) . 26_455 ?
Cs3 Pb1 Cs3 110.204(4) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.795(4) . 27 ?
Br4 Pb1 Cs3 56.29(3) 25_565 3_565 ?
Br4 Pb1 Cs3 53.94(3) 3_565 27 ?
Br4 Pb1 Cs3 125.78(4) . 26_455 ?
Br4 Pb1 Cs3 126.06(3) 3_565 3_565 ?
Br4 Pb1 Cs3 126.06(3) . . ?
Br4 Pb1 Cs3 125.78(4) 26_455 3_565 ?
Br4 Pb1 Cs3 53.94(3) 25_565 . ?
Br4 Pb1 Cs3 53.94(3) 27 3_565 ?
Br4 Pb1 Cs3 126.06(3) 27 27 ?
Br4 Pb1 Cs3 54.22(4) 2_665 3_565 ?
Br4 Pb1 Cs3 53.94(3) 2_665 26_455 ?
Br4 Pb1 Cs3 123.71(3) . 3_565 ?
Br4 Pb1 Cs3 125.78(4) 27 . ?
Br4 Pb1 Cs3 54.22(4) 3_565 . ?
Br4 Pb1 Cs3 123.71(3) 25_565 27 ?
Br4 Pb1 Cs3 56.29(3) . 27 ?
Br4 Pb1 Cs3 54.22(4) 26_455 27 ?
Br4 Pb1 Cs3 56.29(3) 26_455 . ?
Br4 Pb1 Cs3 125.78(4) 2_665 27 ?
Br4 Pb1 Cs3 126.06(3) 26_455 26_455 ?
Br4 Pb1 Cs3 123.71(3) 27 26_455 ?
Br4 Pb1 Cs3 54.22(4) 25_565 26_455 ?
Br4 Pb1 Cs3 56.29(3) 3_565 26_455 ?
Br4 Pb1 Cs3 123.71(3) 2_665 . ?
Br4 Pb1 Br4 89.70(5) 25_565 27 ?
Br4 Pb1 Br4 89.70(5) 3_565 . ?
Br4 Pb1 Br4 90.30(5) 25_565 3_565 ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 90.30(5) 27 . ?
Br4 Pb1 Br4 89.70(5) 26_455 27 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 90.30(5) 25_565 2_665 ?
Br4 Pb1 Br4 90.30(5) 26_455 . ?
Br4 Pb1 Br4 89.70(5) 3_565 2_665 ?
Br4 Pb1 Br4 89.70(5) 2_665 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 90.30(5) 3_565 26_455 ?
Br4 Pb1 Br4 90.30(5) 27 2_665 ?
Br4 Pb1 Br4 89.70(5) 25_565 26_455 ?
Br4 Pb1 Cs1 54.52(4) 27 25_565 ?
Br4 Pb1 Cs1 54.53(4) . . ?
Br4 Pb1 Cs1 125.48(4) 27 . ?
Br4 Pb1 Cs1 125.48(4) 2_665 25_565 ?
Br4 Pb1 Cs1 125.48(4) 26_455 . ?
Br4 Pb1 Cs1 125.47(4) . 25_565 ?
Br4 Pb1 Cs1 54.52(4) 2_665 . ?
Br4 Pb1 Cs1 125.48(4) 25_565 . ?
Br4 Pb1 Cs1 54.52(4) 26_455 25_565 ?
Br4 Pb1 Cs1 54.52(4) 3_565 . ?
Br4 Pb1 Cs1 54.52(4) 25_565 25_565 ?
Br4 Pb1 Cs1 125.48(4) 3_565 25_565 ?
Cs1 Pb1 Cs3 108.729(4) . 3_565 ?
Cs1 Pb1 Cs3 108.728(4) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.729(4) . . ?
Cs1 Pb1 Cs3 71.271(4) 25_565 . ?
Cs1 Pb1 Cs3 71.272(4) . 26_455 ?
Cs1 Pb1 Cs3 108.728(4) 25_565 27 ?
Cs1 Pb1 Cs3 71.272(3) . 27 ?
Cs1 Pb1 Cs3 71.271(4) 25_565 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 136.76(3) . 4_455 ?
Pb1 Cs3 Cs3 88.10(3) 4_455 27 ?
Pb1 Cs3 Cs3 55.102(2) . 27 ?
Pb1 Cs3 Cs1 111.620(17) 4_455 7_455 ?
Pb1 Cs3 Cs1 111.621(17) . 7_455 ?
Br4 Cs3 Pb1 113.46(3) 7_455 . ?
Br4 Cs3 Pb1 96.37(4) 26_455 4_455 ?
Br4 Cs3 Pb1 42.73(3) 5_565 4_455 ?
Br4 Cs3 Pb1 42.50(3) 26_455 . ?
Br4 Cs3 Pb1 125.86(3) 3_565 4_455 ?
Br4 Cs3 Pb1 154.03(3) 36_455 . ?
Br4 Cs3 Pb1 97.57(3) 7_455 4_455 ?
Br4 Cs3 Pb1 42.73(3) 3_565 . ?
Br4 Cs3 Pb1 42.76(3) 25_565 . ?
Br4 Cs3 Pb1 42.50(3) 34 4_455 ?
Br4 Cs3 Pb1 125.87(3) 5_565 . ?
Br4 Cs3 Pb1 96.37(4) 34 . ?
Br4 Cs3 Pb1 97.57(3) 18_554 . ?
Br4 Cs3 Pb1 42.76(3) 36_455 4_455 ?
Br4 Cs3 Pb1 154.03(3) 25_565 4_455 ?
Br4 Cs3 Pb1 113.46(3) 18_554 4_455 ?
Br4 Cs3 Cs3 45.51(3) 26_455 27 ?
Br4 Cs3 Cs3 97.85(3) 25_565 27 ?
Br4 Cs3 Cs3 111.82(4) 5_565 27 ?
Br4 Cs3 Cs3 102.40(3) 18_554 27 ?
Br4 Cs3 Cs3 45.34(3) 3_565 27 ?
Br4 Cs3 Cs3 45.95(3) 34 27 ?
Br4 Cs3 Cs3 103.35(4) 36_455 27 ?
Br4 Cs3 Cs3 165.05(3) 7_455 27 ?
Br4 Cs3 Br4 71.22(5) 36_455 34 ?
Br4 Cs3 Br4 71.22(5) 25_565 26_455 ?
Br4 Cs3 Br4 65.45(4) 5_565 7_455 ?
Br4 Cs3 Br4 72.91(5) 25_565 3_565 ?
Br4 Cs3 Br4 136.47(5) 7_455 34 ?
Br4 Cs3 Br4 72.91(5) 36_455 5_565 ?
Br4 Cs3 Br4 134.61(3) 36_455 26_455 ?
Br4 Cs3 Br4 112.59(5) 25_565 5_565 ?
Br4 Cs3 Br4 71.48(5) 5_565 34 ?
Br4 Cs3 Br4 156.73(7) 3_565 5_565 ?
Br4 Cs3 Br4 154.15(7) 36_455 25_565 ?
Br4 Cs3 Br4 71.20(5) 36_455 18_554 ?
Br4 Cs3 Br4 136.47(5) 18_554 26_455 ?
Br4 Cs3 Br4 90.03(4) 25_565 18_554 ?
Br4 Cs3 Br4 119.802(18) 7_455 26_455 ?
Br4 Cs3 Br4 134.61(3) 25_565 34 ?
Br4 Cs3 Br4 71.48(5) 3_565 26_455 ?
Br4 Cs3 Br4 88.55(4) 3_565 34 ?
Br4 Cs3 Br4 119.802(19) 18_554 34 ?
Br4 Cs3 Br4 88.55(4) 5_565 26_455 ?
Br4 Cs3 Br4 63.60(5) 26_455 34 ?
Br4 Cs3 Br4 71.20(5) 25_565 7_455 ?
Br4 Cs3 Br4 134.87(4) 3_565 7_455 ?
Br4 Cs3 Br4 65.45(4) 3_565 18_554 ?
Br4 Cs3 Br4 112.59(5) 36_455 3_565 ?
Br4 Cs3 Br4 134.87(4) 5_565 18_554 ?
Br4 Cs3 Br4 90.03(4) 36_455 7_455 ?
Br4 Cs3 Br4 88.07(7) 18_554 7_455 ?
Br4 Cs3 Cs1 148.20(3) 26_455 7_455 ?
Br4 Cs3 Cs1 101.64(3) 5_565 7_455 ?
Br4 Cs3 Cs1 44.03(3) 7_455 7_455 ?
Br4 Cs3 Cs1 148.20(3) 34 7_455 ?
Br4 Cs3 Cs1 77.07(3) 36_455 7_455 ?
Br4 Cs3 Cs1 77.07(3) 25_565 7_455 ?
Br4 Cs3 Cs1 101.64(3) 3_565 7_455 ?
Br4 Cs3 Cs1 44.04(3) 18_554 7_455 ?
Cs1 Cs3 Cs3 145.217(8) 7_455 27 ?
Pb1 Br4 Cs3 83.30(4) . 25_565 ?
Pb1 Br4 Cs3 81.21(4) . 27 ?
Pb1 Br4 Cs3 83.05(5) . 2_665 ?
Pb1 Br4 Cs3 165.01(6) . 13_544 ?
Pb1 Br4 Cs1 80.98(4) . . ?
Cs3 Br4 Cs3 86.79(4) 13_544 27 ?
Cs3 Br4 Cs3 87.20(4) 2_665 27 ?
Cs3 Br4 Cs3 89.09(4) 25_565 2_665 ?
Cs3 Br4 Cs3 164.40(5) 25_565 27 ?
Cs3 Br4 Cs3 108.80(5) 25_565 13_544 ?
Cs3 Br4 Cs3 105.42(4) 2_665 13_544 ?
Cs1 Br4 Cs3 88.71(4) . 27 ?
Cs1 Br4 Cs3 163.93(5) . 2_665 ?
Cs1 Br4 Cs3 89.84(5) . 13_544 ?
Cs1 Br4 Cs3 90.71(4) . 25_565 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 55.860(5) . 26_455 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 124.140(5) 10_454 26_455 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Cs3 Cs1 Cs3 145.217(8) 13_544 26_455 ?
Cs3 Cs1 Cs3 120.0 15_454 14_664 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 71.217(16) 14_664 26_455 ?
Cs3 Cs1 Cs3 60.046(13) 15_454 26_455 ?
Br4 Cs1 Pb1 44.50(3) 12_554 10_454 ?
Br4 Cs1 Pb1 44.50(3) 10_454 10_454 ?
Br4 Cs1 Pb1 44.50(3) 2_665 . ?
Br4 Cs1 Pb1 135.50(3) 11_564 . ?
Br4 Cs1 Pb1 135.50(3) 2_665 10_454 ?
Br4 Cs1 Pb1 135.50(3) 12_554 . ?
Br4 Cs1 Pb1 135.50(3) 10_454 . ?
Br4 Cs1 Pb1 44.50(3) . . ?
Br4 Cs1 Pb1 44.50(3) 11_564 10_454 ?
Br4 Cs1 Pb1 135.50(3) . 10_454 ?
Br4 Cs1 Pb1 44.50(3) 3_565 . ?
Br4 Cs1 Pb1 135.50(3) 3_565 10_454 ?
Br4 Cs1 Cs3 46.12(3) 10_454 15_454 ?
Br4 Cs1 Cs3 47.34(3) 3_565 26_455 ?
Br4 Cs1 Cs3 104.85(3) 2_665 15_454 ?
Br4 Cs1 Cs3 100.35(3) . 26_455 ?
Br4 Cs1 Cs3 89.16(3) 10_454 26_455 ?
Br4 Cs1 Cs3 46.12(3) 3_565 15_454 ?
Br4 Cs1 Cs3 104.85(3) 11_564 13_544 ?
Br4 Cs1 Cs3 163.51(3) 12_554 26_455 ?
Br4 Cs1 Cs3 46.12(3) . 13_544 ?
Br4 Cs1 Cs3 104.85(3) 3_565 13_544 ?
Br4 Cs1 Cs3 115.90(3) 2_665 13_544 ?
Br4 Cs1 Cs3 46.12(3) 2_665 14_664 ?
Br4 Cs1 Cs3 115.90(3) 11_564 15_454 ?
Br4 Cs1 Cs3 104.85(3) 10_454 14_664 ?
Br4 Cs1 Cs3 45.34(3) 2_665 26_455 ?
Br4 Cs1 Cs3 46.12(3) 11_564 14_664 ?
Br4 Cs1 Cs3 104.86(3) 11_564 26_455 ?
Br4 Cs1 Cs3 115.90(3) 12_554 14_664 ?
Br4 Cs1 Cs3 104.85(3) 12_554 15_454 ?
Br4 Cs1 Cs3 104.85(3) . 14_664 ?
Br4 Cs1 Cs3 115.90(3) 10_454 13_544 ?
Br4 Cs1 Cs3 46.12(3) 12_554 13_544 ?
Br4 Cs1 Cs3 115.90(3) 3_565 14_664 ?
Br4 Cs1 Cs3 115.90(3) . 15_454 ?
Br4 Cs1 Br4 74.75(4) 11_564 12_554 ?
Br4 Cs1 Br4 150.30(5) 3_565 11_564 ?
Br4 Cs1 Br4 150.30(5) 2_665 12_554 ?
Br4 Cs1 Br4 74.75(4) 3_565 . ?
Br4 Cs1 Br4 74.75(4) 10_454 11_564 ?
Br4 Cs1 Br4 74.75(4) 2_665 . ?
Br4 Cs1 Br4 74.75(4) 3_565 2_665 ?
Br4 Cs1 Br4 150.30(5) 10_454 . ?
Br4 Cs1 Br4 92.24(6) 2_665 11_564 ?
Br4 Cs1 Br4 128.20(5) 11_564 . ?
Br4 Cs1 Br4 128.20(5) 3_565 12_554 ?
Br4 Cs1 Br4 92.25(6) 12_554 . ?
Br4 Cs1 Br4 74.75(4) 10_454 12_554 ?
Br4 Cs1 Br4 92.24(6) 3_565 10_454 ?
Br4 Cs1 Br4 128.20(5) 2_665 10_454 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_3_7
_database_code_depnum_ccdc_archive 'CCDC 2313413'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   8.8722(8)
_cell_length_b                   8.8722(8)
_cell_length_c                   9.4144(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     741.07(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    657
_cell_measurement_temperature    293
_cell_measurement_pressure       3700000(30000)
_cell_measurement_theta_max      27.1040
_cell_measurement_theta_min      3.1180
_exptl_absorpt_coefficient_mu    37.195
_exptl_absorpt_correction_T_max  0.03133
_exptl_absorpt_correction_T_min  0.01208
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 3.70(3) GPa
(3700000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.052
_exptl_crystal_size_rad          0.06
_exptl_crystal_pressure_history  
'Previously applied pressure - 1.13 GPa; 2.66 GPa; 3.84 GPa; 4.13 GPa; 4.55 GPa.'
_diffrn_reflns_number            3256
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.683
_diffrn_reflns_Laue_measured_fraction_max 0.572
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_point_group_measured_fraction_full 0.683
_diffrn_reflns_point_group_measured_fraction_max 0.572
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.778
_diffrn_reflns_theta_min         3.155
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.683
_diffrn_measured_fraction_theta_max 0.572
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                231
_reflns_number_total             294
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         294
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+5.4234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0962
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0382(5) Uani 1 8 d S T P . .
Cs3 Cs 0.85266(11) 0.64734(11) 0.750000 0.0430(5) Uani 1 2 d S T P . .
Br4 Br 0.3687(3) 0.1816(3) 0.500000 0.0418(7) Uani 1 2 d S T P . .
Br5 Br 0.500000 0.500000 0.8100(3) 0.0440(9) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.1278(5) 9_666 ?
Pb1 Cs3 4.1278(5) . ?
Pb1 Cs3 4.1278(5) 10_556 ?
Pb1 Cs3 4.1278(5) 3_655 ?
Pb1 Cs3 4.1278(5) 11_566 ?
Pb1 Cs3 4.1278(5) 2_665 ?
Pb1 Br4 3.056(3) . ?
Pb1 Br4 3.056(3) 3_655 ?
Pb1 Br4 3.056(3) 11_566 ?
Pb1 Br4 3.056(3) 9_666 ?
Pb1 Br5 2.918(3) . ?
Pb1 Br5 2.918(3) 9_666 ?
Cs3 Cs3 3.697(3) 2_765 ?
Cs3 Cs3 4.7072(5) 10_556 ?
Cs3 Br4 3.4271(19) 5_656 ?
Cs3 Br4 3.421(2) 9_666 ?
Cs3 Br4 3.752(2) 13_666 ?
Cs3 Br4 3.752(2) 11_666 ?
Cs3 Br4 3.421(2) 7_556 ?
Cs3 Br4 3.4271(19) 3_655 ?
Cs3 Br5 3.4377(8) 5_656 ?
Cs3 Br5 3.4377(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 108.973(5) 9_666 3_655 ?
Cs3 Pb1 Cs3 108.973(6) 3_655 10_556 ?
Cs3 Pb1 Cs3 71.027(6) 3_655 . ?
Cs3 Pb1 Cs3 71.027(6) 9_666 11_566 ?
Cs3 Pb1 Cs3 180.0 2_665 10_556 ?
Cs3 Pb1 Cs3 180.0 3_655 11_566 ?
Cs3 Pb1 Cs3 110.473(12) 9_666 10_556 ?
Cs3 Pb1 Cs3 110.473(12) 2_665 . ?
Cs3 Pb1 Cs3 71.027(6) 11_566 10_556 ?
Cs3 Pb1 Cs3 69.527(12) 9_666 2_665 ?
Cs3 Pb1 Cs3 180.0 9_666 . ?
Cs3 Pb1 Cs3 71.027(6) 3_655 2_665 ?
Cs3 Pb1 Cs3 108.973(6) 11_566 . ?
Cs3 Pb1 Cs3 108.973(6) 11_566 2_665 ?
Cs3 Pb1 Cs3 69.527(12) 10_556 . ?
Br4 Pb1 Cs3 54.42(4) . 2_665 ?
Br4 Pb1 Cs3 125.45(4) 11_566 . ?
Br4 Pb1 Cs3 54.55(4) . 11_566 ?
Br4 Pb1 Cs3 125.58(4) 9_666 2_665 ?
Br4 Pb1 Cs3 125.58(4) 9_666 9_666 ?
Br4 Pb1 Cs3 54.55(4) 11_566 2_665 ?
Br4 Pb1 Cs3 125.58(4) . . ?
Br4 Pb1 Cs3 125.45(4) 3_655 9_666 ?
Br4 Pb1 Cs3 125.58(4) 11_566 11_566 ?
Br4 Pb1 Cs3 125.45(4) . 3_655 ?
Br4 Pb1 Cs3 54.42(4) . 9_666 ?
Br4 Pb1 Cs3 54.55(4) 9_666 3_655 ?
Br4 Pb1 Cs3 125.45(4) 9_666 11_566 ?
Br4 Pb1 Cs3 54.42(4) 11_566 3_655 ?
Br4 Pb1 Cs3 54.42(4) 9_666 . ?
Br4 Pb1 Cs3 54.42(4) 9_666 10_556 ?
Br4 Pb1 Cs3 54.55(4) 3_655 . ?
Br4 Pb1 Cs3 125.45(4) 11_566 10_556 ?
Br4 Pb1 Cs3 54.42(4) 3_655 11_566 ?
Br4 Pb1 Cs3 54.55(4) 3_655 10_556 ?
Br4 Pb1 Cs3 54.55(4) 11_566 9_666 ?
Br4 Pb1 Cs3 125.58(4) 3_655 3_655 ?
Br4 Pb1 Cs3 125.45(4) 3_655 2_665 ?
Br4 Pb1 Cs3 125.58(3) . 10_556 ?
Br4 Pb1 Br4 90.0 9_666 3_655 ?
Br4 Pb1 Br4 90.0 9_666 11_566 ?
Br4 Pb1 Br4 180.0 11_566 3_655 ?
Br4 Pb1 Br4 180.00(4) . 9_666 ?
Br4 Pb1 Br4 90.0 . 3_655 ?
Br4 Pb1 Br4 90.0 . 11_566 ?
Br5 Pb1 Cs3 55.236(6) 9_666 10_556 ?
Br5 Pb1 Cs3 124.764(6) . 11_566 ?
Br5 Pb1 Cs3 124.764(6) 9_666 3_655 ?
Br5 Pb1 Cs3 124.764(6) . 9_666 ?
Br5 Pb1 Cs3 55.236(6) . 3_655 ?
Br5 Pb1 Cs3 55.236(6) . 2_665 ?
Br5 Pb1 Cs3 55.236(6) . . ?
Br5 Pb1 Cs3 124.764(6) . 10_556 ?
Br5 Pb1 Cs3 124.764(6) 9_666 2_665 ?
Br5 Pb1 Cs3 55.236(6) 9_666 11_566 ?
Br5 Pb1 Cs3 124.764(6) 9_666 . ?
Br5 Pb1 Cs3 55.236(6) 9_666 9_666 ?
Br5 Pb1 Br4 90.0 . 9_666 ?
Br5 Pb1 Br4 90.0 . 11_566 ?
Br5 Pb1 Br4 90.0 9_666 9_666 ?
Br5 Pb1 Br4 90.0 9_666 3_655 ?
Br5 Pb1 Br4 90.0 . . ?
Br5 Pb1 Br4 90.0 . 3_655 ?
Br5 Pb1 Br4 90.0 9_666 11_566 ?
Br5 Pb1 Br4 90.0 9_666 . ?
Br5 Pb1 Br5 180.0 9_666 . ?
Pb1 Cs3 Pb1 143.63(4) . 5_656 ?
Pb1 Cs3 Cs3 124.763(6) 5_656 10_556 ?
Pb1 Cs3 Cs3 55.236(6) . 10_556 ?
Cs3 Cs3 Pb1 108.184(19) 2_765 5_656 ?
Cs3 Cs3 Pb1 108.184(19) 2_765 . ?
Cs3 Cs3 Cs3 90.0 2_765 10_556 ?
Cs3 Cs3 Br4 54.78(4) 2_765 13_666 ?
Cs3 Cs3 Br4 54.78(4) 2_765 11_666 ?
Br4 Cs3 Pb1 103.75(5) 7_556 . ?
Br4 Cs3 Pb1 103.75(5) 9_666 5_656 ?
Br4 Cs3 Pb1 46.61(4) 9_666 . ?
Br4 Cs3 Pb1 46.59(4) 5_656 5_656 ?
Br4 Cs3 Pb1 165.13(4) 5_656 . ?
Br4 Cs3 Pb1 102.70(3) 13_666 5_656 ?
Br4 Cs3 Pb1 98.05(3) 13_666 . ?
Br4 Cs3 Pb1 98.05(3) 11_666 5_656 ?
Br4 Cs3 Pb1 102.70(3) 11_666 . ?
Br4 Cs3 Pb1 46.59(4) 3_655 . ?
Br4 Cs3 Pb1 46.61(4) 7_556 5_656 ?
Br4 Cs3 Pb1 165.13(4) 3_655 5_656 ?
Br4 Cs3 Cs3 133.48(3) 7_556 10_556 ?
Br4 Cs3 Cs3 63.42(4) 5_656 2_765 ?
Br4 Cs3 Cs3 51.14(3) 11_666 10_556 ?
Br4 Cs3 Cs3 46.52(3) 9_666 10_556 ?
Br4 Cs3 Cs3 128.86(3) 13_666 10_556 ?
Br4 Cs3 Cs3 133.37(3) 5_656 10_556 ?
Br4 Cs3 Cs3 46.63(3) 3_655 10_556 ?
Br4 Cs3 Cs3 63.42(4) 3_655 2_765 ?
Br4 Cs3 Cs3 136.04(3) 9_666 2_765 ?
Br4 Cs3 Cs3 136.04(3) 7_556 2_765 ?
Br4 Cs3 Br4 82.71(4) 5_656 11_666 ?
Br4 Cs3 Br4 78.28(6) 7_556 5_656 ?
Br4 Cs3 Br4 67.09(6) 5_656 13_666 ?
Br4 Cs3 Br4 67.09(6) 3_655 11_666 ?
Br4 Cs3 Br4 91.81(5) 7_556 13_666 ?
Br4 Cs3 Br4 78.28(6) 9_666 3_655 ?
Br4 Cs3 Br4 87.93(7) 7_556 9_666 ?
Br4 Cs3 Br4 109.56(7) 13_666 11_666 ?
Br4 Cs3 Br4 147.93(3) 9_666 5_656 ?
Br4 Cs3 Br4 126.83(9) 5_656 3_655 ?
Br4 Cs3 Br4 143.00(4) 9_666 13_666 ?
Br4 Cs3 Br4 91.81(5) 9_666 11_666 ?
Br4 Cs3 Br4 82.71(4) 3_655 13_666 ?
Br4 Cs3 Br4 143.00(4) 7_556 11_666 ?
Br4 Cs3 Br4 147.93(3) 7_556 3_655 ?
Br4 Cs3 Br5 72.62(5) 7_556 . ?
Br4 Cs3 Br5 75.98(5) 5_656 5_656 ?
Br4 Cs3 Br5 72.62(5) 9_666 5_656 ?
Br4 Cs3 Br5 76.07(5) 7_556 5_656 ?
Br4 Cs3 Br5 125.28(5) 3_655 5_656 ?
Br4 Cs3 Br5 125.28(5) 5_656 . ?
Br4 Cs3 Br5 76.07(5) 9_666 . ?
Br4 Cs3 Br5 75.99(5) 3_655 . ?
Br5 Cs3 Pb1 44.22(4) 5_656 5_656 ?
Br5 Cs3 Pb1 44.22(4) . . ?
Br5 Cs3 Pb1 118.87(4) 5_656 . ?
Br5 Cs3 Pb1 118.87(4) . 5_656 ?
Br5 Cs3 Cs3 112.01(2) 5_656 2_765 ?
Br5 Cs3 Cs3 112.01(2) . 2_765 ?
Br5 Cs3 Cs3 80.55(4) 5_656 10_556 ?
Br5 Cs3 Cs3 99.45(4) . 10_556 ?
Br5 Cs3 Br4 68.63(4) 5_656 11_666 ?
Br5 Cs3 Br4 142.81(5) 5_656 13_666 ?
Br5 Cs3 Br4 142.81(5) . 11_666 ?
Br5 Cs3 Br4 68.63(4) . 13_666 ?
Br5 Cs3 Br5 135.99(4) 5_656 . ?
Pb1 Br4 Cs3 137.18(4) . 3_645 ?
Pb1 Br4 Cs3 78.86(5) . 4_565 ?
Pb1 Br4 Cs3 78.96(5) . 9_666 ?
Pb1 Br4 Cs3 137.18(4) . 12_646 ?
Pb1 Br4 Cs3 78.96(5) . 2_665 ?
Pb1 Br4 Cs3 78.86(5) . 11_566 ?
Cs3 Br4 Cs3 86.96(7) 9_666 2_665 ?
Cs3 Br4 Cs3 88.91(2) 2_665 4_565 ?
Cs3 Br4 Cs3 139.04(7) 2_665 12_646 ?
Cs3 Br4 Cs3 139.04(7) 9_666 3_645 ?
Cs3 Br4 Cs3 83.79(3) 9_666 12_646 ?
Cs3 Br4 Cs3 61.81(4) 4_565 3_645 ?
Cs3 Br4 Cs3 112.91(6) 4_565 12_646 ?
Cs3 Br4 Cs3 77.71(5) 12_646 3_645 ?
Cs3 Br4 Cs3 157.82(8) 9_666 4_565 ?
Cs3 Br4 Cs3 83.79(3) 2_665 3_645 ?
Cs3 Br4 Cs3 88.91(2) 9_666 11_566 ?
Cs3 Br4 Cs3 112.91(6) 11_566 3_645 ?
Cs3 Br4 Cs3 157.82(8) 2_665 11_566 ?
Cs3 Br4 Cs3 86.75(6) 4_565 11_566 ?
Cs3 Br4 Cs3 61.81(4) 11_566 12_646 ?
Pb1 Br5 Cs3 80.55(4) . 2_665 ?
Pb1 Br5 Cs3 80.55(4) . 3_655 ?
Pb1 Br5 Cs3 80.55(4) . 4_565 ?
Pb1 Br5 Cs3 80.55(4) . . ?
Cs3 Br5 Cs3 88.454(14) 4_565 . ?
Cs3 Br5 Cs3 161.10(8) 4_565 3_655 ?
Cs3 Br5 Cs3 161.10(8) 2_665 . ?
Cs3 Br5 Cs3 88.455(14) 2_665 4_565 ?
Cs3 Br5 Cs3 88.455(14) 3_655 . ?
Cs3 Br5 Cs3 88.455(14) 2_665 3_655 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_1_25
_database_code_depnum_ccdc_archive 'CCDC 2313415'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.2866(11)
_cell_length_b                   13.2866(11)
_cell_length_c                   16.921(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2587.0(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1158
_cell_measurement_temperature    293
_cell_measurement_pressure       1250000(30000)
_cell_measurement_theta_max      25.5420
_cell_measurement_theta_min      2.9670
_exptl_absorpt_coefficient_mu    31.965
_exptl_absorpt_correction_T_max  0.07631
_exptl_absorpt_correction_T_min  0.04982
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 1.25(3) GPa
(1250000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.692
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  
'Previously applied pressure - 0.37 GPa; 0.93 GPa; 0.23 GPa; 0.79 GPa.'
_diffrn_reflns_number            4172
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.653
_diffrn_reflns_Laue_measured_fraction_max 0.514
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_point_group_measured_fraction_full 0.653
_diffrn_reflns_point_group_measured_fraction_max 0.514
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.318
_diffrn_reflns_theta_min         2.988
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.653
_diffrn_measured_fraction_theta_max 0.514
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                309
_reflns_number_total             407
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         407
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+74.0174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0694
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0307(4) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62233(9) 0.250000 0.0392(4) Uani 1 2 d S T P . .
Br4 Br 0.36471(11) 0.50068(11) 0.06385(10) 0.0397(5) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0574(8) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.3979(5) . ?
Pb1 Cs3 4.3979(5) 27 ?
Pb1 Cs3 4.3979(5) 26_455 ?
Pb1 Cs3 4.3979(5) 3_565 ?
Pb1 Br4 2.9973(14) 2_665 ?
Pb1 Br4 2.9973(14) 27 ?
Pb1 Br4 2.9973(14) 3_565 ?
Pb1 Br4 2.9973(14) . ?
Pb1 Br4 2.9974(14) 25_565 ?
Pb1 Br4 2.9973(14) 26_455 ?
Pb1 Cs1 4.2303(5) . ?
Pb1 Cs1 4.2303(5) 25_565 ?
Cs3 Cs3 5.0305(5) 27 ?
Cs3 Br4 3.6214(17) 7_455 ?
Cs3 Br4 3.5923(16) 5_565 ?
Cs3 Br4 3.7024(16) 34 ?
Cs3 Br4 3.7023(16) 26_455 ?
Cs3 Br4 3.5780(13) 25_565 ?
Cs3 Br4 3.5780(13) 36_455 ?
Cs3 Br4 3.5923(16) 3_565 ?
Cs3 Br4 3.6213(17) 18_554 ?
Cs3 Cs1 5.0180(12) 7_455 ?
Br4 Cs1 3.4870(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.230(3) 26_455 27 ?
Cs3 Pb1 Cs3 69.770(4) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.769(3) . 26_455 ?
Cs3 Pb1 Cs3 110.230(3) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.769(4) . 27 ?
Br4 Pb1 Cs3 56.33(3) 25_565 3_565 ?
Br4 Pb1 Cs3 53.93(3) 3_565 27 ?
Br4 Pb1 Cs3 125.80(3) . 26_455 ?
Br4 Pb1 Cs3 126.07(3) 3_565 3_565 ?
Br4 Pb1 Cs3 126.07(3) . . ?
Br4 Pb1 Cs3 125.80(3) 26_455 3_565 ?
Br4 Pb1 Cs3 53.93(3) 25_565 . ?
Br4 Pb1 Cs3 53.93(3) 27 3_565 ?
Br4 Pb1 Cs3 126.07(3) 27 27 ?
Br4 Pb1 Cs3 54.20(3) 2_665 3_565 ?
Br4 Pb1 Cs3 53.93(3) 2_665 26_455 ?
Br4 Pb1 Cs3 123.67(3) . 3_565 ?
Br4 Pb1 Cs3 125.80(3) 27 . ?
Br4 Pb1 Cs3 54.20(3) 3_565 . ?
Br4 Pb1 Cs3 123.67(3) 25_565 27 ?
Br4 Pb1 Cs3 56.33(3) . 27 ?
Br4 Pb1 Cs3 54.20(3) 26_455 27 ?
Br4 Pb1 Cs3 56.32(3) 26_455 . ?
Br4 Pb1 Cs3 125.80(3) 2_665 27 ?
Br4 Pb1 Cs3 126.07(3) 26_455 26_455 ?
Br4 Pb1 Cs3 123.67(3) 27 26_455 ?
Br4 Pb1 Cs3 54.20(3) 25_565 26_455 ?
Br4 Pb1 Cs3 56.33(3) 3_565 26_455 ?
Br4 Pb1 Cs3 123.67(3) 2_665 . ?
Br4 Pb1 Br4 89.69(4) 25_565 27 ?
Br4 Pb1 Br4 89.69(4) 3_565 . ?
Br4 Pb1 Br4 90.31(4) 25_565 3_565 ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 90.31(4) 27 . ?
Br4 Pb1 Br4 89.69(4) 26_455 27 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 90.31(4) 25_565 2_665 ?
Br4 Pb1 Br4 90.31(4) 26_455 . ?
Br4 Pb1 Br4 89.69(4) 3_565 2_665 ?
Br4 Pb1 Br4 89.69(4) 2_665 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 90.31(4) 3_565 26_455 ?
Br4 Pb1 Br4 90.31(4) 27 2_665 ?
Br4 Pb1 Br4 89.69(4) 25_565 26_455 ?
Br4 Pb1 Cs1 54.52(3) 27 25_565 ?
Br4 Pb1 Cs1 54.52(3) . . ?
Br4 Pb1 Cs1 125.48(3) 27 . ?
Br4 Pb1 Cs1 125.48(3) 2_665 25_565 ?
Br4 Pb1 Cs1 125.48(3) 26_455 . ?
Br4 Pb1 Cs1 125.48(3) . 25_565 ?
Br4 Pb1 Cs1 54.52(3) 2_665 . ?
Br4 Pb1 Cs1 125.48(3) 25_565 . ?
Br4 Pb1 Cs1 54.52(3) 26_455 25_565 ?
Br4 Pb1 Cs1 54.52(3) 3_565 . ?
Br4 Pb1 Cs1 54.52(3) 25_565 25_565 ?
Br4 Pb1 Cs1 125.48(3) 3_565 25_565 ?
Cs1 Pb1 Cs3 108.701(4) . 3_565 ?
Cs1 Pb1 Cs3 108.700(3) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.701(3) . . ?
Cs1 Pb1 Cs3 71.299(4) 25_565 . ?
Cs1 Pb1 Cs3 71.300(3) . 26_455 ?
Cs1 Pb1 Cs3 108.701(3) 25_565 27 ?
Cs1 Pb1 Cs3 71.299(4) . 27 ?
Cs1 Pb1 Cs3 71.299(3) 25_565 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 136.62(3) . 4_455 ?
Pb1 Cs3 Cs3 87.96(3) 4_455 27 ?
Pb1 Cs3 Cs3 55.115(2) . 27 ?
Pb1 Cs3 Cs1 111.690(14) 4_455 7_455 ?
Pb1 Cs3 Cs1 111.691(14) . 7_455 ?
Br4 Cs3 Pb1 113.54(2) 7_455 . ?
Br4 Cs3 Pb1 96.38(3) 26_455 4_455 ?
Br4 Cs3 Pb1 42.59(2) 5_565 4_455 ?
Br4 Cs3 Pb1 42.36(2) 26_455 . ?
Br4 Cs3 Pb1 125.86(3) 3_565 4_455 ?
Br4 Cs3 Pb1 154.00(3) 36_455 . ?
Br4 Cs3 Pb1 97.60(2) 7_455 4_455 ?
Br4 Cs3 Pb1 42.59(2) 3_565 . ?
Br4 Cs3 Pb1 42.62(2) 25_565 . ?
Br4 Cs3 Pb1 42.36(2) 34 4_455 ?
Br4 Cs3 Pb1 125.86(3) 5_565 . ?
Br4 Cs3 Pb1 96.38(3) 34 . ?
Br4 Cs3 Pb1 97.60(2) 18_554 . ?
Br4 Cs3 Pb1 42.62(2) 36_455 4_455 ?
Br4 Cs3 Pb1 154.00(3) 25_565 4_455 ?
Br4 Cs3 Pb1 113.54(2) 18_554 4_455 ?
Br4 Cs3 Cs3 45.50(2) 26_455 27 ?
Br4 Cs3 Cs3 97.72(2) 25_565 27 ?
Br4 Cs3 Cs3 111.62(3) 5_565 27 ?
Br4 Cs3 Cs3 102.45(3) 18_554 27 ?
Br4 Cs3 Cs3 45.33(2) 3_565 27 ?
Br4 Cs3 Cs3 45.95(3) 34 27 ?
Br4 Cs3 Cs3 103.17(3) 36_455 27 ?
Br4 Cs3 Cs3 165.11(2) 7_455 27 ?
Br4 Cs3 Br4 70.97(4) 36_455 34 ?
Br4 Cs3 Br4 70.97(4) 25_565 26_455 ?
Br4 Cs3 Br4 65.59(4) 5_565 7_455 ?
Br4 Cs3 Br4 72.71(4) 25_565 3_565 ?
Br4 Cs3 Br4 136.38(4) 7_455 34 ?
Br4 Cs3 Br4 72.71(4) 36_455 5_565 ?
Br4 Cs3 Br4 134.46(3) 36_455 26_455 ?
Br4 Cs3 Br4 112.77(4) 25_565 5_565 ?
Br4 Cs3 Br4 71.26(4) 5_565 34 ?
Br4 Cs3 Br4 156.51(5) 3_565 5_565 ?
Br4 Cs3 Br4 154.54(5) 36_455 25_565 ?
Br4 Cs3 Br4 71.42(4) 36_455 18_554 ?
Br4 Cs3 Br4 136.38(4) 18_554 26_455 ?
Br4 Cs3 Br4 90.10(3) 25_565 18_554 ?
Br4 Cs3 Br4 119.850(15) 7_455 26_455 ?
Br4 Cs3 Br4 134.46(3) 25_565 34 ?
Br4 Cs3 Br4 71.26(4) 3_565 26_455 ?
Br4 Cs3 Br4 88.60(4) 3_565 34 ?
Br4 Cs3 Br4 119.850(15) 18_554 34 ?
Br4 Cs3 Br4 88.60(4) 5_565 26_455 ?
Br4 Cs3 Br4 63.70(4) 26_455 34 ?
Br4 Cs3 Br4 71.42(4) 25_565 7_455 ?
Br4 Cs3 Br4 134.91(3) 3_565 7_455 ?
Br4 Cs3 Br4 65.59(4) 3_565 18_554 ?
Br4 Cs3 Br4 112.77(4) 36_455 3_565 ?
Br4 Cs3 Br4 134.91(3) 5_565 18_554 ?
Br4 Cs3 Br4 90.10(3) 36_455 7_455 ?
Br4 Cs3 Br4 88.04(6) 18_554 7_455 ?
Br4 Cs3 Cs1 148.15(2) 26_455 7_455 ?
Br4 Cs3 Cs1 101.74(3) 5_565 7_455 ?
Br4 Cs3 Cs1 44.02(3) 7_455 7_455 ?
Br4 Cs3 Cs1 148.15(2) 34 7_455 ?
Br4 Cs3 Cs1 77.27(3) 36_455 7_455 ?
Br4 Cs3 Cs1 77.27(3) 25_565 7_455 ?
Br4 Cs3 Cs1 101.74(3) 3_565 7_455 ?
Br4 Cs3 Cs1 44.02(3) 18_554 7_455 ?
Cs1 Cs3 Cs3 145.271(7) 7_455 27 ?
Pb1 Br4 Cs3 83.45(3) . 25_565 ?
Pb1 Br4 Cs3 81.32(3) . 27 ?
Pb1 Br4 Cs3 83.21(4) . 2_665 ?
Pb1 Br4 Cs3 165.08(5) . 13_544 ?
Pb1 Br4 Cs1 81.06(3) . . ?
Cs3 Br4 Cs3 86.76(3) 13_544 27 ?
Cs3 Br4 Cs3 87.19(3) 2_665 27 ?
Cs3 Br4 Cs3 89.11(3) 25_565 2_665 ?
Cs3 Br4 Cs3 164.65(4) 25_565 27 ?
Cs3 Br4 Cs3 108.58(4) 25_565 13_544 ?
Cs3 Br4 Cs3 105.23(3) 2_665 13_544 ?
Cs1 Br4 Cs3 88.76(3) . 27 ?
Cs1 Br4 Cs3 164.18(4) . 2_665 ?
Cs1 Br4 Cs3 89.79(4) . 13_544 ?
Cs1 Br4 Cs3 90.79(3) . 25_565 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 55.902(5) . 26_455 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 124.098(5) 10_454 26_455 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Cs3 Cs1 Cs3 145.271(7) 13_544 26_455 ?
Cs3 Cs1 Cs3 120.0 15_454 14_664 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 71.150(13) 14_664 26_455 ?
Cs3 Cs1 Cs3 60.083(10) 15_454 26_455 ?
Br4 Cs1 Pb1 44.42(2) 11_564 10_454 ?
Br4 Cs1 Pb1 44.42(2) 10_454 10_454 ?
Br4 Cs1 Pb1 44.42(2) 2_665 . ?
Br4 Cs1 Pb1 44.42(2) . . ?
Br4 Cs1 Pb1 135.58(2) 2_665 10_454 ?
Br4 Cs1 Pb1 135.58(2) 11_564 . ?
Br4 Cs1 Pb1 135.58(2) 10_454 . ?
Br4 Cs1 Pb1 135.58(2) 12_554 . ?
Br4 Cs1 Pb1 135.58(2) . 10_454 ?
Br4 Cs1 Pb1 44.42(2) 12_554 10_454 ?
Br4 Cs1 Pb1 44.42(2) 3_565 . ?
Br4 Cs1 Pb1 135.58(2) 3_565 10_454 ?
Br4 Cs1 Cs3 46.19(2) 10_454 15_454 ?
Br4 Cs1 Cs3 47.37(2) 3_565 26_455 ?
Br4 Cs1 Cs3 104.86(2) 2_665 15_454 ?
Br4 Cs1 Cs3 163.50(2) 12_554 26_455 ?
Br4 Cs1 Cs3 89.24(2) 10_454 26_455 ?
Br4 Cs1 Cs3 46.19(2) 3_565 15_454 ?
Br4 Cs1 Cs3 46.19(2) . 13_544 ?
Br4 Cs1 Cs3 104.81(3) 11_564 26_455 ?
Br4 Cs1 Cs3 46.19(2) 12_554 13_544 ?
Br4 Cs1 Cs3 104.86(2) 3_565 13_544 ?
Br4 Cs1 Cs3 115.84(2) 2_665 13_544 ?
Br4 Cs1 Cs3 46.19(2) 2_665 14_664 ?
Br4 Cs1 Cs3 115.84(2) . 15_454 ?
Br4 Cs1 Cs3 104.86(2) 10_454 14_664 ?
Br4 Cs1 Cs3 45.33(2) 2_665 26_455 ?
Br4 Cs1 Cs3 104.86(2) . 14_664 ?
Br4 Cs1 Cs3 100.31(2) . 26_455 ?
Br4 Cs1 Cs3 46.19(2) 11_564 14_664 ?
Br4 Cs1 Cs3 115.83(2) 11_564 15_454 ?
Br4 Cs1 Cs3 115.83(2) 12_554 14_664 ?
Br4 Cs1 Cs3 115.84(2) 10_454 13_544 ?
Br4 Cs1 Cs3 104.86(2) 11_564 13_544 ?
Br4 Cs1 Cs3 115.84(2) 3_565 14_664 ?
Br4 Cs1 Cs3 104.86(2) 12_554 15_454 ?
Br4 Cs1 Br4 128.33(4) . 11_564 ?
Br4 Cs1 Br4 74.63(4) 3_565 . ?
Br4 Cs1 Br4 92.38(5) 2_665 11_564 ?
Br4 Cs1 Br4 128.33(4) 3_565 12_554 ?
Br4 Cs1 Br4 150.28(4) 10_454 . ?
Br4 Cs1 Br4 150.28(4) 2_665 12_554 ?
Br4 Cs1 Br4 74.62(4) 3_565 2_665 ?
Br4 Cs1 Br4 74.63(4) 10_454 12_554 ?
Br4 Cs1 Br4 74.62(4) 2_665 . ?
Br4 Cs1 Br4 92.39(5) . 12_554 ?
Br4 Cs1 Br4 150.28(4) 3_565 11_564 ?
Br4 Cs1 Br4 74.63(4) 11_564 12_554 ?
Br4 Cs1 Br4 74.63(4) 10_454 11_564 ?
Br4 Cs1 Br4 92.38(5) 3_565 10_454 ?
Br4 Cs1 Br4 128.33(4) 2_665 10_454 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_0_37
_database_code_depnum_ccdc_archive 'CCDC 2313414'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-01
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.5651(9)
_cell_length_b                   13.5651(9)
_cell_length_c                   17.1776(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2737.4(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1487
_cell_measurement_temperature    293
_cell_measurement_pressure       370000(30000)
_cell_measurement_theta_max      25.0070
_cell_measurement_theta_min      2.9210
_exptl_absorpt_coefficient_mu    30.208
_exptl_absorpt_correction_T_max  0.08434
_exptl_absorpt_correction_T_min  0.05792
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.37(3) GPa
(370000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_diffrn_reflns_number            4500
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.658
_diffrn_reflns_Laue_measured_fraction_max 0.518
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_point_group_measured_fraction_full 0.658
_diffrn_reflns_point_group_measured_fraction_max 0.518
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.270
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.658
_diffrn_measured_fraction_theta_max 0.518
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                335
_reflns_number_total             436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.000168(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         436
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+10.8658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0527
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0318(3) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62410(6) 0.250000 0.0431(3) Uani 1 2 d S T P . .
Br4 Br 0.36301(7) 0.50236(7) 0.06474(7) 0.0431(4) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0580(5) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.4964(4) . ?
Pb1 Cs3 4.4963(4) 27 ?
Pb1 Cs3 4.4964(4) 26_455 ?
Pb1 Cs3 4.4964(4) 3_565 ?
Pb1 Br4 3.0153(10) 2_665 ?
Pb1 Br4 3.0153(10) 27 ?
Pb1 Br4 3.0153(10) 3_565 ?
Pb1 Br4 3.0154(10) . ?
Pb1 Br4 3.0154(10) 25_565 ?
Pb1 Br4 3.0154(10) 26_455 ?
Pb1 Cs1 4.2944(5) . ?
Pb1 Cs1 4.2944(5) 25_565 ?
Cs3 Cs3 5.1346(4) 33 ?
Cs3 Br4 3.7034(12) 7_455 ?
Cs3 Br4 3.6606(11) 5_565 ?
Cs3 Br4 3.7798(11) 34 ?
Cs3 Br4 3.7798(11) 26_455 ?
Cs3 Br4 3.6586(9) 25_565 ?
Cs3 Br4 3.6586(9) 36_455 ?
Cs3 Br4 3.6606(11) 3_565 ?
Cs3 Br4 3.7033(12) 18_554 ?
Cs3 Cs1 5.0992(9) 7_455 ?
Br4 Cs1 3.5351(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.363(2) 26_455 27 ?
Cs3 Pb1 Cs3 69.637(3) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.636(3) . 26_455 ?
Cs3 Pb1 Cs3 110.363(2) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.636(3) . 27 ?
Br4 Pb1 Cs3 56.358(18) 25_565 3_565 ?
Br4 Pb1 Cs3 54.037(18) 3_565 27 ?
Br4 Pb1 Cs3 125.93(2) . 26_455 ?
Br4 Pb1 Cs3 125.962(18) 3_565 3_565 ?
Br4 Pb1 Cs3 125.963(18) . . ?
Br4 Pb1 Cs3 125.92(2) 26_455 3_565 ?
Br4 Pb1 Cs3 54.037(18) 25_565 . ?
Br4 Pb1 Cs3 54.037(18) 27 3_565 ?
Br4 Pb1 Cs3 125.964(18) 27 27 ?
Br4 Pb1 Cs3 54.07(2) 2_665 3_565 ?
Br4 Pb1 Cs3 54.038(18) 2_665 26_455 ?
Br4 Pb1 Cs3 123.642(18) . 3_565 ?
Br4 Pb1 Cs3 125.92(2) 27 . ?
Br4 Pb1 Cs3 54.07(2) 3_565 . ?
Br4 Pb1 Cs3 123.641(18) 25_565 27 ?
Br4 Pb1 Cs3 56.359(18) . 27 ?
Br4 Pb1 Cs3 54.08(2) 26_455 27 ?
Br4 Pb1 Cs3 56.356(18) 26_455 . ?
Br4 Pb1 Cs3 125.93(2) 2_665 27 ?
Br4 Pb1 Cs3 125.961(18) 26_455 26_455 ?
Br4 Pb1 Cs3 123.642(18) 27 26_455 ?
Br4 Pb1 Cs3 54.07(2) 25_565 26_455 ?
Br4 Pb1 Cs3 56.357(18) 3_565 26_455 ?
Br4 Pb1 Cs3 123.643(18) 2_665 . ?
Br4 Pb1 Br4 89.67(3) 25_565 27 ?
Br4 Pb1 Br4 89.67(3) 3_565 . ?
Br4 Pb1 Br4 90.33(3) 25_565 3_565 ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 90.33(3) 27 . ?
Br4 Pb1 Br4 89.67(3) 26_455 27 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 90.33(3) 25_565 2_665 ?
Br4 Pb1 Br4 90.33(3) 26_455 . ?
Br4 Pb1 Br4 89.67(3) 3_565 2_665 ?
Br4 Pb1 Br4 89.67(3) 2_665 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 90.33(3) 3_565 26_455 ?
Br4 Pb1 Br4 90.33(3) 27 2_665 ?
Br4 Pb1 Br4 89.67(3) 25_565 26_455 ?
Br4 Pb1 Cs1 54.50(2) 27 25_565 ?
Br4 Pb1 Cs1 54.51(2) . . ?
Br4 Pb1 Cs1 125.50(2) 27 . ?
Br4 Pb1 Cs1 125.49(2) 2_665 25_565 ?
Br4 Pb1 Cs1 125.49(2) 26_455 . ?
Br4 Pb1 Cs1 125.50(2) . 25_565 ?
Br4 Pb1 Cs1 54.51(2) 2_665 . ?
Br4 Pb1 Cs1 125.49(2) 25_565 . ?
Br4 Pb1 Cs1 54.51(2) 26_455 25_565 ?
Br4 Pb1 Cs1 54.51(2) 3_565 . ?
Br4 Pb1 Cs1 54.51(2) 25_565 25_565 ?
Br4 Pb1 Cs1 125.49(2) 3_565 25_565 ?
Cs1 Pb1 Cs3 108.564(3) . 3_565 ?
Cs1 Pb1 Cs3 108.563(3) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.564(3) . . ?
Cs1 Pb1 Cs3 71.436(3) 25_565 . ?
Cs1 Pb1 Cs3 71.437(3) . 26_455 ?
Cs1 Pb1 Cs3 108.563(3) 25_565 27 ?
Cs1 Pb1 Cs3 71.437(3) . 27 ?
Cs1 Pb1 Cs3 71.436(3) 25_565 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 136.025(19) . 4_455 ?
Pb1 Cs3 Cs3 55.182(1) 4_455 33 ?
Pb1 Cs3 Cs3 160.525(11) . 33 ?
Pb1 Cs3 Cs1 111.987(9) 4_455 7_455 ?
Pb1 Cs3 Cs1 111.988(9) . 7_455 ?
Br4 Cs3 Pb1 113.987(15) 7_455 . ?
Br4 Cs3 Pb1 96.52(2) 26_455 4_455 ?
Br4 Cs3 Pb1 41.840(15) 5_565 4_455 ?
Br4 Cs3 Pb1 41.616(15) 26_455 . ?
Br4 Cs3 Pb1 125.976(19) 3_565 4_455 ?
Br4 Cs3 Pb1 153.870(19) 36_455 . ?
Br4 Cs3 Pb1 97.650(15) 7_455 4_455 ?
Br4 Cs3 Pb1 41.839(15) 3_565 . ?
Br4 Cs3 Pb1 41.844(15) 25_565 . ?
Br4 Cs3 Pb1 41.616(15) 34 4_455 ?
Br4 Cs3 Pb1 125.977(19) 5_565 . ?
Br4 Cs3 Pb1 96.52(2) 34 . ?
Br4 Cs3 Pb1 97.649(15) 18_554 . ?
Br4 Cs3 Pb1 41.843(15) 36_455 4_455 ?
Br4 Cs3 Pb1 153.871(19) 25_565 4_455 ?
Br4 Cs3 Pb1 113.987(15) 18_554 4_455 ?
Br4 Cs3 Cs3 136.285(18) 26_455 33 ?
Br4 Cs3 Cs3 119.91(2) 25_565 33 ?
Br4 Cs3 Cs3 47.332(16) 5_565 33 ?
Br4 Cs3 Cs3 87.853(18) 18_554 33 ?
Br4 Cs3 Cs3 152.461(16) 3_565 33 ?
Br4 Cs3 Cs3 96.780(15) 34 33 ?
Br4 Cs3 Cs3 45.466(17) 36_455 33 ?
Br4 Cs3 Cs3 47.297(16) 7_455 33 ?
Br4 Cs3 Br4 69.71(3) 36_455 34 ?
Br4 Cs3 Br4 69.71(3) 25_565 26_455 ?
Br4 Cs3 Br4 66.21(2) 5_565 7_455 ?
Br4 Cs3 Br4 71.50(3) 25_565 3_565 ?
Br4 Cs3 Br4 135.86(3) 7_455 34 ?
Br4 Cs3 Br4 71.50(3) 36_455 5_565 ?
Br4 Cs3 Br4 133.819(19) 36_455 26_455 ?
Br4 Cs3 Br4 113.77(3) 25_565 5_565 ?
Br4 Cs3 Br4 70.15(3) 5_565 34 ?
Br4 Cs3 Br4 155.71(4) 3_565 5_565 ?
Br4 Cs3 Br4 156.45(4) 36_455 25_565 ?
Br4 Cs3 Br4 72.62(3) 36_455 18_554 ?
Br4 Cs3 Br4 135.86(3) 18_554 26_455 ?
Br4 Cs3 Br4 90.26(2) 25_565 18_554 ?
Br4 Cs3 Br4 120.181(10) 7_455 26_455 ?
Br4 Cs3 Br4 133.820(19) 25_565 34 ?
Br4 Cs3 Br4 70.15(3) 3_565 26_455 ?
Br4 Cs3 Br4 89.04(2) 3_565 34 ?
Br4 Cs3 Br4 120.181(10) 18_554 34 ?
Br4 Cs3 Br4 89.04(2) 5_565 26_455 ?
Br4 Cs3 Br4 64.29(3) 26_455 34 ?
Br4 Cs3 Br4 72.61(3) 25_565 7_455 ?
Br4 Cs3 Br4 134.963(19) 3_565 7_455 ?
Br4 Cs3 Br4 66.21(2) 3_565 18_554 ?
Br4 Cs3 Br4 113.77(3) 36_455 3_565 ?
Br4 Cs3 Br4 134.964(19) 5_565 18_554 ?
Br4 Cs3 Br4 90.27(2) 36_455 7_455 ?
Br4 Cs3 Br4 87.78(4) 18_554 7_455 ?
Br4 Cs3 Cs1 147.855(15) 26_455 7_455 ?
Br4 Cs3 Cs1 102.146(18) 5_565 7_455 ?
Br4 Cs3 Cs1 43.888(18) 7_455 7_455 ?
Br4 Cs3 Cs1 147.855(15) 34 7_455 ?
Br4 Cs3 Cs1 78.224(18) 36_455 7_455 ?
Br4 Cs3 Cs1 78.223(18) 25_565 7_455 ?
Br4 Cs3 Cs1 102.148(18) 3_565 7_455 ?
Br4 Cs3 Cs1 43.891(18) 18_554 7_455 ?
Cs1 Cs3 Cs3 60.228(7) 7_455 33 ?
Pb1 Br4 Cs3 84.12(2) . 25_565 ?
Pb1 Br4 Cs3 82.02(2) . 27 ?
Pb1 Br4 Cs3 84.08(3) . 2_665 ?
Pb1 Br4 Cs3 165.64(3) . 13_544 ?
Pb1 Br4 Cs1 81.51(2) . . ?
Cs3 Br4 Cs3 86.65(2) 13_544 27 ?
Cs3 Br4 Cs3 87.26(2) 2_665 27 ?
Cs3 Br4 Cs3 89.10(2) 25_565 2_665 ?
Cs3 Br4 Cs3 165.96(3) 25_565 27 ?
Cs3 Br4 Cs3 107.39(3) 25_565 13_544 ?
Cs3 Br4 Cs3 104.24(2) 2_665 13_544 ?
Cs1 Br4 Cs3 89.10(2) . 27 ?
Cs1 Br4 Cs3 165.50(3) . 2_665 ?
Cs1 Br4 Cs3 89.54(3) . 13_544 ?
Cs1 Br4 Cs3 91.07(2) . 25_565 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 56.112(4) . 26_455 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 123.888(4) 10_454 26_455 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Cs3 Cs1 Cs3 145.528(5) 13_544 26_455 ?
Cs3 Cs1 Cs3 120.0 15_454 14_664 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 70.862(8) 14_664 26_455 ?
Cs3 Cs1 Cs3 60.229(7) 15_454 26_455 ?
Br4 Cs1 Pb1 43.985(16) 11_564 10_454 ?
Br4 Cs1 Pb1 136.015(17) . 10_454 ?
Br4 Cs1 Pb1 43.984(16) 2_665 . ?
Br4 Cs1 Pb1 136.015(16) 10_454 . ?
Br4 Cs1 Pb1 136.016(16) 2_665 10_454 ?
Br4 Cs1 Pb1 136.015(16) 11_564 . ?
Br4 Cs1 Pb1 43.985(16) . . ?
Br4 Cs1 Pb1 136.016(16) 12_554 . ?
Br4 Cs1 Pb1 43.985(17) 10_454 10_454 ?
Br4 Cs1 Pb1 43.984(17) 12_554 10_454 ?
Br4 Cs1 Pb1 43.984(16) 3_565 . ?
Br4 Cs1 Pb1 136.016(16) 3_565 10_454 ?
Br4 Cs1 Cs3 115.411(15) . 15_454 ?
Br4 Cs1 Cs3 47.395(16) 3_565 26_455 ?
Br4 Cs1 Cs3 104.971(14) 2_665 15_454 ?
Br4 Cs1 Cs3 163.395(16) 12_554 26_455 ?
Br4 Cs1 Cs3 100.086(18) . 26_455 ?
Br4 Cs1 Cs3 46.574(16) 3_565 15_454 ?
Br4 Cs1 Cs3 115.411(15) 10_454 13_544 ?
Br4 Cs1 Cs3 104.536(17) 11_564 26_455 ?
Br4 Cs1 Cs3 46.573(16) 12_554 13_544 ?
Br4 Cs1 Cs3 104.971(14) 3_565 13_544 ?
Br4 Cs1 Cs3 115.411(15) 2_665 13_544 ?
Br4 Cs1 Cs3 46.574(16) 2_665 14_664 ?
Br4 Cs1 Cs3 46.572(17) 10_454 15_454 ?
Br4 Cs1 Cs3 104.970(14) . 14_664 ?
Br4 Cs1 Cs3 45.432(15) 2_665 26_455 ?
Br4 Cs1 Cs3 104.971(14) 10_454 14_664 ?
Br4 Cs1 Cs3 89.670(17) 10_454 26_455 ?
Br4 Cs1 Cs3 46.572(16) 11_564 14_664 ?
Br4 Cs1 Cs3 115.410(15) 11_564 15_454 ?
Br4 Cs1 Cs3 115.410(15) 12_554 14_664 ?
Br4 Cs1 Cs3 46.573(16) . 13_544 ?
Br4 Cs1 Cs3 104.971(14) 11_564 13_544 ?
Br4 Cs1 Cs3 115.411(15) 3_565 14_664 ?
Br4 Cs1 Cs3 104.970(14) 12_554 15_454 ?
Br4 Cs1 Br4 73.94(3) 10_454 11_564 ?
Br4 Cs1 Br4 93.15(3) 3_565 10_454 ?
Br4 Cs1 Br4 93.15(3) 2_665 11_564 ?
Br4 Cs1 Br4 129.18(3) 3_565 12_554 ?
Br4 Cs1 Br4 150.06(3) . 10_454 ?
Br4 Cs1 Br4 150.06(3) 2_665 12_554 ?
Br4 Cs1 Br4 73.94(3) 3_565 2_665 ?
Br4 Cs1 Br4 93.15(3) . 12_554 ?
Br4 Cs1 Br4 129.18(3) 2_665 10_454 ?
Br4 Cs1 Br4 73.94(3) 10_454 12_554 ?
Br4 Cs1 Br4 150.06(3) 3_565 11_564 ?
Br4 Cs1 Br4 73.94(3) 11_564 12_554 ?
Br4 Cs1 Br4 129.18(3) . 11_564 ?
Br4 Cs1 Br4 73.94(3) 3_565 . ?
Br4 Cs1 Br4 73.94(3) 2_665 . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_3_84
_database_code_depnum_ccdc_archive 'CCDC 2313416'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   8.8515(12)
_cell_length_b                   8.8515(12)
_cell_length_c                   9.3867(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     735.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    541
_cell_measurement_temperature    293
_cell_measurement_pressure       3840000(30000)
_cell_measurement_theta_max      22.8630
_cell_measurement_theta_min      3.1490
_exptl_absorpt_coefficient_mu    37.479
_exptl_absorpt_correction_T_max  0.03137
_exptl_absorpt_correction_T_min  0.01177
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 3.84(3) GPa
(3840000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.502
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.052
_exptl_crystal_size_rad          0.06
_exptl_crystal_pressure_history  
'Previously applied pressure - 1.13 GPa; 2.66 GPa.'
_diffrn_reflns_number            3014
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.626
_diffrn_reflns_Laue_measured_fraction_max 0.506
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_point_group_measured_fraction_full 0.626
_diffrn_reflns_point_group_measured_fraction_max 0.506
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.241
_diffrn_reflns_theta_min         3.163
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.626
_diffrn_measured_fraction_theta_max 0.506
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                211
_reflns_number_total             272
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         272
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+7.9497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1085
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0404(6) Uani 1 8 d S T P . .
Cs1 Cs 0.85292(13) 0.64708(13) 0.750000 0.0452(6) Uani 1 2 d S T P . .
Br3 Br 0.3683(3) 0.1808(3) 0.500000 0.0439(8) Uani 1 2 d S T P . .
Br5 Br 0.500000 0.500000 0.8100(3) 0.0444(10) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs1 4.1183(7) . ?
Pb1 Cs1 4.1183(7) 2_665 ?
Pb1 Cs1 4.1183(7) 10_556 ?
Pb1 Cs1 4.1183(7) 9_666 ?
Pb1 Cs1 4.1183(7) 11_566 ?
Pb1 Cs1 4.1183(7) 3_655 ?
Pb1 Br3 3.057(3) 9_666 ?
Pb1 Br3 3.057(3) . ?
Pb1 Br3 3.057(3) 3_655 ?
Pb1 Br3 3.057(3) 11_566 ?
Pb1 Br5 2.910(3) 9_666 ?
Pb1 Br5 2.910(3) . ?
Cs1 Cs1 3.682(3) 2_765 ?
Cs1 Cs1 4.6934(7) 10_557 ?
Cs1 Br3 3.419(2) 5_656 ?
Cs1 Br3 3.415(2) 9_666 ?
Cs1 Br3 3.735(3) 13_666 ?
Cs1 Br3 3.735(3) 11_666 ?
Cs1 Br3 3.415(2) 7_556 ?
Cs1 Br3 3.419(2) 3_655 ?
Cs1 Br5 3.4309(9) . ?
Cs1 Br5 3.4309(9) 5_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs1 Pb1 Cs1 180.0 . 9_666 ?
Cs1 Pb1 Cs1 110.525(15) 9_666 10_556 ?
Cs1 Pb1 Cs1 69.475(15) 9_666 2_665 ?
Cs1 Pb1 Cs1 108.947(7) . 11_566 ?
Cs1 Pb1 Cs1 108.947(7) 3_655 10_556 ?
Cs1 Pb1 Cs1 71.053(7) 9_666 11_566 ?
Cs1 Pb1 Cs1 69.475(14) . 10_556 ?
Cs1 Pb1 Cs1 71.053(7) 3_655 2_665 ?
Cs1 Pb1 Cs1 71.053(7) 11_566 10_556 ?
Cs1 Pb1 Cs1 71.053(7) . 3_655 ?
Cs1 Pb1 Cs1 110.525(14) . 2_665 ?
Cs1 Pb1 Cs1 108.947(7) 9_666 3_655 ?
Cs1 Pb1 Cs1 108.947(7) 11_566 2_665 ?
Cs1 Pb1 Cs1 180.0 11_566 3_655 ?
Cs1 Pb1 Cs1 180.00(3) 10_556 2_665 ?
Br3 Pb1 Cs1 54.51(4) 9_666 3_655 ?
Br3 Pb1 Cs1 125.49(4) 3_655 2_665 ?
Br3 Pb1 Cs1 125.49(4) 9_666 11_566 ?
Br3 Pb1 Cs1 54.44(4) 11_566 3_655 ?
Br3 Pb1 Cs1 125.49(4) 11_566 . ?
Br3 Pb1 Cs1 125.56(4) 3_655 3_655 ?
Br3 Pb1 Cs1 125.56(4) 9_666 2_665 ?
Br3 Pb1 Cs1 125.56(4) . . ?
Br3 Pb1 Cs1 54.44(4) 3_655 11_566 ?
Br3 Pb1 Cs1 125.56(4) 9_666 9_666 ?
Br3 Pb1 Cs1 54.44(4) 9_666 . ?
Br3 Pb1 Cs1 54.51(4) 11_566 9_666 ?
Br3 Pb1 Cs1 125.56(4) 11_566 11_566 ?
Br3 Pb1 Cs1 125.49(4) 3_655 9_666 ?
Br3 Pb1 Cs1 54.51(4) 11_566 2_665 ?
Br3 Pb1 Cs1 125.49(4) 11_566 10_556 ?
Br3 Pb1 Cs1 54.44(4) . 2_665 ?
Br3 Pb1 Cs1 54.51(4) 3_655 10_556 ?
Br3 Pb1 Cs1 54.51(4) . 11_566 ?
Br3 Pb1 Cs1 125.56(4) . 10_556 ?
Br3 Pb1 Cs1 54.51(4) 3_655 . ?
Br3 Pb1 Cs1 54.44(4) . 9_666 ?
Br3 Pb1 Cs1 125.49(4) . 3_655 ?
Br3 Pb1 Cs1 54.44(4) 9_666 10_556 ?
Br3 Pb1 Br3 90.0 11_566 . ?
Br3 Pb1 Br3 180.0 11_566 3_655 ?
Br3 Pb1 Br3 90.0 3_655 . ?
Br3 Pb1 Br3 90.0 9_666 11_566 ?
Br3 Pb1 Br3 180.0 9_666 . ?
Br3 Pb1 Br3 90.0 9_666 3_655 ?
Br5 Pb1 Cs1 124.738(7) . 10_556 ?
Br5 Pb1 Cs1 55.262(7) 9_666 11_566 ?
Br5 Pb1 Cs1 124.738(7) . 9_666 ?
Br5 Pb1 Cs1 124.738(7) 9_666 . ?
Br5 Pb1 Cs1 55.262(7) 9_666 9_666 ?
Br5 Pb1 Cs1 124.738(7) 9_666 3_655 ?
Br5 Pb1 Cs1 124.738(7) 9_666 2_665 ?
Br5 Pb1 Cs1 55.262(7) 9_666 10_556 ?
Br5 Pb1 Cs1 55.262(7) . 3_655 ?
Br5 Pb1 Cs1 124.738(7) . 11_566 ?
Br5 Pb1 Cs1 55.262(7) . 2_665 ?
Br5 Pb1 Cs1 55.262(7) . . ?
Br5 Pb1 Br3 90.0 9_666 11_566 ?
Br5 Pb1 Br3 90.0 9_666 3_655 ?
Br5 Pb1 Br3 90.0 . 11_566 ?
Br5 Pb1 Br3 90.0 . . ?
Br5 Pb1 Br3 90.0 9_666 9_666 ?
Br5 Pb1 Br3 90.0 9_666 . ?
Br5 Pb1 Br3 90.0 . 3_655 ?
Br5 Pb1 Br3 90.0 . 9_666 ?
Br5 Pb1 Br5 180.0 . 9_666 ?
Pb1 Cs1 Pb1 143.54(4) . 5_656 ?
Pb1 Cs1 Cs1 55.262(7) 5_656 10_557 ?
Pb1 Cs1 Cs1 124.738(7) . 10_557 ?
Cs1 Cs1 Pb1 108.23(2) 2_765 5_656 ?
Cs1 Cs1 Pb1 108.23(2) 2_765 . ?
Cs1 Cs1 Cs1 90.0 2_765 10_557 ?
Cs1 Cs1 Br3 54.89(4) 2_765 13_666 ?
Cs1 Cs1 Br3 54.89(4) 2_765 11_666 ?
Br3 Cs1 Pb1 103.56(6) 7_556 . ?
Br3 Cs1 Pb1 103.56(6) 9_666 5_656 ?
Br3 Cs1 Pb1 46.73(5) 9_666 . ?
Br3 Cs1 Pb1 46.72(5) 5_656 5_656 ?
Br3 Cs1 Pb1 165.10(5) 5_656 . ?
Br3 Cs1 Pb1 102.70(3) 13_666 5_656 ?
Br3 Cs1 Pb1 98.05(4) 13_666 . ?
Br3 Cs1 Pb1 98.05(4) 11_666 5_656 ?
Br3 Cs1 Pb1 102.70(3) 11_666 . ?
Br3 Cs1 Pb1 46.72(5) 3_655 . ?
Br3 Cs1 Pb1 46.73(5) 7_556 5_656 ?
Br3 Cs1 Pb1 165.10(5) 3_655 5_656 ?
Br3 Cs1 Cs1 46.59(4) 7_556 10_557 ?
Br3 Cs1 Cs1 63.34(5) 5_656 2_765 ?
Br3 Cs1 Cs1 128.93(3) 11_666 10_557 ?
Br3 Cs1 Cs1 133.41(4) 9_666 10_557 ?
Br3 Cs1 Cs1 51.07(3) 13_666 10_557 ?
Br3 Cs1 Cs1 46.65(3) 5_656 10_557 ?
Br3 Cs1 Cs1 133.35(3) 3_655 10_557 ?
Br3 Cs1 Cs1 63.34(5) 3_655 2_765 ?
Br3 Cs1 Cs1 136.13(4) 9_666 2_765 ?
Br3 Cs1 Cs1 136.13(4) 7_556 2_765 ?
Br3 Cs1 Br3 82.73(5) 5_656 11_666 ?
Br3 Cs1 Br3 78.48(7) 7_556 5_656 ?
Br3 Cs1 Br3 67.06(7) 5_656 13_666 ?
Br3 Cs1 Br3 67.06(7) 3_655 11_666 ?
Br3 Cs1 Br3 91.72(6) 7_556 13_666 ?
Br3 Cs1 Br3 78.48(7) 9_666 3_655 ?
Br3 Cs1 Br3 87.75(8) 7_556 9_666 ?
Br3 Cs1 Br3 109.77(9) 13_666 11_666 ?
Br3 Cs1 Br3 147.85(3) 9_666 5_656 ?
Br3 Cs1 Br3 126.68(10) 5_656 3_655 ?
Br3 Cs1 Br3 143.07(5) 9_666 13_666 ?
Br3 Cs1 Br3 91.72(6) 9_666 11_666 ?
Br3 Cs1 Br3 82.73(5) 3_655 13_666 ?
Br3 Cs1 Br3 143.07(5) 7_556 11_666 ?
Br3 Cs1 Br3 147.85(3) 7_556 3_655 ?
Br3 Cs1 Br5 76.12(6) 7_556 5_656 ?
Br3 Cs1 Br5 125.29(6) 5_656 . ?
Br3 Cs1 Br5 76.12(6) 9_666 . ?
Br3 Cs1 Br5 72.45(7) 7_556 . ?
Br3 Cs1 Br5 76.07(6) 3_655 . ?
Br3 Cs1 Br5 76.07(6) 5_656 5_656 ?
Br3 Cs1 Br5 72.45(7) 9_666 5_656 ?
Br3 Cs1 Br5 125.29(6) 3_655 5_656 ?
Br5 Cs1 Pb1 118.82(5) . 5_656 ?
Br5 Cs1 Pb1 118.82(5) 5_656 . ?
Br5 Cs1 Pb1 44.19(5) . . ?
Br5 Cs1 Pb1 44.19(5) 5_656 5_656 ?
Br5 Cs1 Cs1 112.06(3) . 2_765 ?
Br5 Cs1 Cs1 112.06(3) 5_656 2_765 ?
Br5 Cs1 Cs1 80.55(5) . 10_557 ?
Br5 Cs1 Cs1 99.46(5) 5_656 10_557 ?
Br5 Cs1 Br3 142.84(5) . 11_666 ?
Br5 Cs1 Br3 68.59(5) . 13_666 ?
Br5 Cs1 Br3 68.59(5) 5_656 11_666 ?
Br5 Cs1 Br3 142.84(6) 5_656 13_666 ?
Br5 Cs1 Br5 135.89(5) . 5_656 ?
Pb1 Br3 Cs1 137.07(5) . 3_645 ?
Pb1 Br3 Cs1 78.77(6) . 4_565 ?
Pb1 Br3 Cs1 78.83(6) . 9_666 ?
Pb1 Br3 Cs1 137.07(5) . 12_646 ?
Pb1 Br3 Cs1 78.83(6) . 2_665 ?
Pb1 Br3 Cs1 78.77(6) . 11_566 ?
Cs1 Br3 Cs1 86.82(8) 9_666 2_665 ?
Cs1 Br3 Cs1 88.92(2) 2_665 4_565 ?
Cs1 Br3 Cs1 139.26(9) 2_665 12_646 ?
Cs1 Br3 Cs1 139.26(9) 9_666 3_645 ?
Cs1 Br3 Cs1 83.92(4) 9_666 12_646 ?
Cs1 Br3 Cs1 61.78(5) 4_565 3_645 ?
Cs1 Br3 Cs1 112.94(7) 4_565 12_646 ?
Cs1 Br3 Cs1 77.85(6) 12_646 3_645 ?
Cs1 Br3 Cs1 157.61(10) 9_666 4_565 ?
Cs1 Br3 Cs1 83.92(3) 2_665 3_645 ?
Cs1 Br3 Cs1 88.92(2) 9_666 11_566 ?
Cs1 Br3 Cs1 112.94(7) 11_566 3_645 ?
Cs1 Br3 Cs1 157.61(10) 2_665 11_566 ?
Cs1 Br3 Cs1 86.70(7) 4_565 11_566 ?
Cs1 Br3 Cs1 61.78(5) 11_566 12_646 ?
Pb1 Br5 Cs1 80.55(5) . . ?
Pb1 Br5 Cs1 80.55(5) . 4_565 ?
Pb1 Br5 Cs1 80.55(5) . 2_665 ?
Pb1 Br5 Cs1 80.55(5) . 3_655 ?
Cs1 Br5 Cs1 88.454(17) 2_665 3_655 ?
Cs1 Br5 Cs1 88.454(17) 2_665 4_565 ?
Cs1 Br5 Cs1 88.454(17) . 3_655 ?
Cs1 Br5 Cs1 161.09(10) . 2_665 ?
Cs1 Br5 Cs1 161.09(10) 4_565 3_655 ?
Cs1 Br5 Cs1 88.454(17) . 4_565 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_0_04
_database_code_depnum_ccdc_archive 'CCDC 2313417'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-01
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.6914(8)
_cell_length_b                   13.6914(8)
_cell_length_c                   17.289(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2806.7(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1687
_cell_measurement_temperature    293
_cell_measurement_pressure       40000(30000)
_cell_measurement_theta_max      24.9700
_cell_measurement_theta_min      2.9650
_exptl_absorpt_coefficient_mu    29.462
_exptl_absorpt_correction_T_max  0.05433
_exptl_absorpt_correction_T_min  0.03028
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.04(3) GPa
(40000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.325
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.045
_exptl_crystal_size_rad          0.05
_diffrn_reflns_number            4080
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.474
_diffrn_reflns_Laue_measured_fraction_max 0.361
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_point_group_measured_fraction_full 0.474
_diffrn_reflns_point_group_measured_fraction_max 0.361
_diffrn_reflns_theta_full        28.93
_diffrn_reflns_theta_max         28.928
_diffrn_reflns_theta_min         2.976
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.474
_diffrn_measured_fraction_theta_max 0.361
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                251
_reflns_number_total             300
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         300
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0122P)²+90.0875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0423
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.3333 0.6667 0.1667 0.0348(4) Uani 1 6 d S . .
Cs3 Cs 0.0000 0.62473(7) 0.2500 0.0476(4) Uani 1 2 d S . .
Br4 Br 0.36242(9) 0.50317(9) 0.06552(9) 0.0471(5) Uani 1 1 d . . .
Cs1 Cs 0.3333 0.6667 -0.0833 0.0607(8) Uani 1 6 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br4 3.0198(12) 27 ?
Pb1 Br4 3.0198(12) 3_565 ?
Pb1 Br4 3.0198(12) 2_665 ?
Pb1 Br4 3.0198(12) . ?
Pb1 Br4 3.0198(12) 26_455 ?
Pb1 Br4 3.0198(12) 25_565 ?
Pb1 Cs1 4.3223(7) . ?
Pb1 Cs1 4.3223(7) 25_565 ?
Pb1 Cs3 4.5401(4) 25_565 ?
Pb1 Cs3 4.5401(4) 27 ?
Pb1 Cs3 4.5402(4) 3_565 ?
Pb1 Cs3 4.5402(4) . ?
Cs3 Br4 3.6849(15) 5_565 ?
Cs3 Br4 3.6849(15) 3_565 ?
Cs3 Br4 3.6934(11) 36_455 ?
Cs3 Br4 3.6934(11) 25_565 ?
Cs3 Br4 3.7462(15) 18_554 ?
Cs3 Br4 3.7463(15) 7_455 ?
Cs3 Br4 3.8147(14) 26_455 ?
Cs3 Br4 3.8147(14) 34 ?
Cs3 Pb1 4.5402(4) 4_455 ?
Cs3 Cs1 5.1381(10) 7_455 ?
Cs3 Cs3 5.1807(5) 27 ?
Br4 Cs1 3.5615(14) . ?
Br4 Cs3 3.6849(15) 2_665 ?
Br4 Cs3 3.6934(11) 25_565 ?
Br4 Cs3 3.7463(15) 13_544 ?
Br4 Cs3 3.8147(14) 27 ?
Cs1 Br4 3.5614(14) 12_554 ?
Cs1 Br4 3.5614(14) 11_564 ?
Cs1 Br4 3.5615(14) 2_665 ?
Cs1 Br4 3.5615(14) 3_565 ?
Cs1 Br4 3.5615(14) 10_454 ?
Cs1 Pb1 4.3223(7) 10_454 ?
Cs1 Cs3 5.1380(10) 15_454 ?
Cs1 Cs3 5.1380(10) 14_664 ?
Cs1 Cs3 5.1381(10) 13_544 ?
Cs1 Cs3 5.1808(5) 25_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br4 Pb1 Br4 180.0 27 3_565 ?
Br4 Pb1 Br4 90.17(4) 27 2_665 ?
Br4 Pb1 Br4 89.83(4) 3_565 2_665 ?
Br4 Pb1 Br4 90.18(4) 27 . ?
Br4 Pb1 Br4 89.83(4) 3_565 . ?
Br4 Pb1 Br4 89.83(4) 2_665 . ?
Br4 Pb1 Br4 89.83(4) 27 26_455 ?
Br4 Pb1 Br4 90.17(4) 3_565 26_455 ?
Br4 Pb1 Br4 180.0 2_665 26_455 ?
Br4 Pb1 Br4 90.18(4) . 26_455 ?
Br4 Pb1 Br4 89.82(4) 27 25_565 ?
Br4 Pb1 Br4 90.17(4) 3_565 25_565 ?
Br4 Pb1 Br4 90.17(4) 2_665 25_565 ?
Br4 Pb1 Br4 180.00(6) . 25_565 ?
Br4 Pb1 Br4 89.82(4) 26_455 25_565 ?
Br4 Pb1 Cs1 125.39(3) 27 . ?
Br4 Pb1 Cs1 54.61(3) 3_565 . ?
Br4 Pb1 Cs1 54.61(3) 2_665 . ?
Br4 Pb1 Cs1 54.61(3) . . ?
Br4 Pb1 Cs1 125.39(3) 26_455 . ?
Br4 Pb1 Cs1 125.39(3) 25_565 . ?
Br4 Pb1 Cs1 54.61(3) 27 25_565 ?
Br4 Pb1 Cs1 125.39(3) 3_565 25_565 ?
Br4 Pb1 Cs1 125.39(3) 2_665 25_565 ?
Br4 Pb1 Cs1 125.39(3) . 25_565 ?
Br4 Pb1 Cs1 54.61(3) 26_455 25_565 ?
Br4 Pb1 Cs1 54.61(3) 25_565 25_565 ?
Cs1 Pb1 Cs1 180.0 . 25_565 ?
Br4 Pb1 Cs3 53.91(3) 27 25_565 ?
Br4 Pb1 Cs3 126.09(3) 3_565 25_565 ?
Br4 Pb1 Cs3 56.39(2) 2_665 25_565 ?
Br4 Pb1 Cs3 54.07(2) . 25_565 ?
Br4 Pb1 Cs3 123.62(2) 26_455 25_565 ?
Br4 Pb1 Cs3 125.93(2) 25_565 25_565 ?
Cs1 Pb1 Cs3 71.498(3) . 25_565 ?
Cs1 Pb1 Cs3 108.502(3) 25_565 25_565 ?
Br4 Pb1 Cs3 125.93(2) 27 27 ?
Br4 Pb1 Cs3 54.07(2) 3_565 27 ?
Br4 Pb1 Cs3 126.09(3) 2_665 27 ?
Br4 Pb1 Cs3 56.39(2) . 27 ?
Br4 Pb1 Cs3 53.91(3) 26_455 27 ?
Br4 Pb1 Cs3 123.61(2) 25_565 27 ?
Cs1 Pb1 Cs3 71.498(3) . 27 ?
Cs1 Pb1 Cs3 108.502(3) 25_565 27 ?
Cs3 Pb1 Cs3 110.424(3) 25_565 27 ?
Br4 Pb1 Cs3 54.07(2) 27 3_565 ?
Br4 Pb1 Cs3 125.93(2) 3_565 3_565 ?
Br4 Pb1 Cs3 53.91(3) 2_665 3_565 ?
Br4 Pb1 Cs3 123.61(2) . 3_565 ?
Br4 Pb1 Cs3 126.09(3) 26_455 3_565 ?
Br4 Pb1 Cs3 56.39(2) 25_565 3_565 ?
Cs1 Pb1 Cs3 108.502(3) . 3_565 ?
Cs1 Pb1 Cs3 71.498(3) 25_565 3_565 ?
Cs3 Pb1 Cs3 69.577(3) 25_565 3_565 ?
Cs3 Pb1 Cs3 180.0 27 3_565 ?
Br4 Pb1 Cs3 126.09(3) 27 . ?
Br4 Pb1 Cs3 53.91(3) 3_565 . ?
Br4 Pb1 Cs3 123.61(2) 2_665 . ?
Br4 Pb1 Cs3 125.93(2) . . ?
Br4 Pb1 Cs3 56.38(2) 26_455 . ?
Br4 Pb1 Cs3 54.07(2) 25_565 . ?
Cs1 Pb1 Cs3 108.502(3) . . ?
Cs1 Pb1 Cs3 71.497(3) 25_565 . ?
Cs3 Pb1 Cs3 180.0 25_565 . ?
Cs3 Pb1 Cs3 69.576(3) 27 . ?
Cs3 Pb1 Cs3 110.423(3) 3_565 . ?
Br4 Cs3 Br4 155.32(4) 5_565 3_565 ?
Br4 Cs3 Br4 70.86(4) 5_565 36_455 ?
Br4 Cs3 Br4 114.36(4) 3_565 36_455 ?
Br4 Cs3 Br4 114.36(4) 5_565 25_565 ?
Br4 Cs3 Br4 70.86(4) 3_565 25_565 ?
Br4 Cs3 Br4 157.20(4) 36_455 25_565 ?
Br4 Cs3 Br4 134.99(2) 5_565 18_554 ?
Br4 Cs3 Br4 66.49(3) 3_565 18_554 ?
Br4 Cs3 Br4 73.16(3) 36_455 18_554 ?
Br4 Cs3 Br4 90.27(3) 25_565 18_554 ?
Br4 Cs3 Br4 66.49(3) 5_565 7_455 ?
Br4 Cs3 Br4 134.99(2) 3_565 7_455 ?
Br4 Cs3 Br4 90.27(3) 36_455 7_455 ?
Br4 Cs3 Br4 73.16(3) 25_565 7_455 ?
Br4 Cs3 Br4 87.75(5) 18_554 7_455 ?
Br4 Cs3 Br4 89.34(3) 5_565 26_455 ?
Br4 Cs3 Br4 69.52(4) 3_565 26_455 ?
Br4 Cs3 Br4 133.59(2) 36_455 26_455 ?
Br4 Cs3 Br4 69.19(3) 25_565 26_455 ?
Br4 Cs3 Br4 135.52(4) 18_554 26_455 ?
Br4 Cs3 Br4 120.355(13) 7_455 26_455 ?
Br4 Cs3 Br4 69.52(4) 5_565 34 ?
Br4 Cs3 Br4 89.34(3) 3_565 34 ?
Br4 Cs3 Br4 69.19(3) 36_455 34 ?
Br4 Cs3 Br4 133.59(2) 25_565 34 ?
Br4 Cs3 Br4 120.355(13) 18_554 34 ?
Br4 Cs3 Br4 135.52(4) 7_455 34 ?
Br4 Cs3 Br4 64.56(4) 26_455 34 ?
Br4 Cs3 Pb1 126.05(2) 5_565 . ?
Br4 Cs3 Pb1 41.468(18) 3_565 . ?
Br4 Cs3 Pb1 153.91(3) 36_455 . ?
Br4 Cs3 Pb1 41.457(19) 25_565 . ?
Br4 Cs3 Pb1 97.658(19) 18_554 . ?
Br4 Cs3 Pb1 114.141(17) 7_455 . ?
Br4 Cs3 Pb1 41.242(18) 26_455 . ?
Br4 Cs3 Pb1 96.66(2) 34 . ?
Br4 Cs3 Pb1 41.468(18) 5_565 4_455 ?
Br4 Cs3 Pb1 126.05(2) 3_565 4_455 ?
Br4 Cs3 Pb1 41.455(19) 36_455 4_455 ?
Br4 Cs3 Pb1 153.91(3) 25_565 4_455 ?
Br4 Cs3 Pb1 114.141(17) 18_554 4_455 ?
Br4 Cs3 Pb1 97.658(19) 7_455 4_455 ?
Br4 Cs3 Pb1 96.66(2) 26_455 4_455 ?
Br4 Cs3 Pb1 41.243(18) 34 4_455 ?
Pb1 Cs3 Pb1 135.81(2) . 4_455 ?
Br4 Cs3 Cs1 102.34(2) 5_565 7_455 ?
Br4 Cs3 Cs1 102.34(2) 3_565 7_455 ?
Br4 Cs3 Cs1 78.60(2) 36_455 7_455 ?
Br4 Cs3 Cs1 78.60(2) 25_565 7_455 ?
Br4 Cs3 Cs1 43.88(2) 18_554 7_455 ?
Br4 Cs3 Cs1 43.88(2) 7_455 7_455 ?
Br4 Cs3 Cs1 147.721(18) 26_455 7_455 ?
Br4 Cs3 Cs1 147.722(18) 34 7_455 ?
Pb1 Cs3 Cs1 112.094(11) . 7_455 ?
Pb1 Cs3 Cs1 112.093(11) 4_455 7_455 ?
Br4 Cs3 Cs3 110.39(3) 5_565 27 ?
Br4 Cs3 Cs3 45.466(18) 3_565 27 ?
Br4 Cs3 Cs3 102.15(3) 36_455 27 ?
Br4 Cs3 Cs3 96.650(18) 25_565 27 ?
Br4 Cs3 Cs3 102.81(2) 18_554 27 ?
Br4 Cs3 Cs3 165.533(18) 7_455 27 ?
Br4 Cs3 Cs3 45.28(2) 26_455 27 ?
Br4 Cs3 Cs3 46.20(2) 34 27 ?
Pb1 Cs3 Cs3 55.212(2) . 27 ?
Pb1 Cs3 Cs3 87.11(2) 4_455 27 ?
Cs1 Cs3 Cs3 145.639(6) 7_455 27 ?
Pb1 Br4 Cs1 81.66(3) . . ?
Pb1 Br4 Cs3 84.63(4) . 2_665 ?
Cs1 Br4 Cs3 166.18(4) . 2_665 ?
Pb1 Br4 Cs3 84.48(3) . 25_565 ?
Cs1 Br4 Cs3 91.12(3) . 25_565 ?
Cs3 Br4 Cs3 89.20(3) 2_665 25_565 ?
Pb1 Br4 Cs3 165.74(4) . 13_544 ?
Cs1 Br4 Cs3 89.31(4) . 13_544 ?
Cs3 Br4 Cs3 103.81(3) 2_665 13_544 ?
Cs3 Br4 Cs3 106.84(3) 25_565 13_544 ?
Pb1 Br4 Cs3 82.37(3) . 27 ?
Cs1 Br4 Cs3 89.17(3) . 27 ?
Cs3 Br4 Cs3 87.37(3) 2_665 27 ?
Cs3 Br4 Cs3 166.66(4) 25_565 27 ?
Cs3 Br4 Cs3 86.50(2) 13_544 27 ?
Br4 Cs1 Br4 73.55(3) 12_554 11_564 ?
Br4 Cs1 Br4 150.06(3) 12_554 2_665 ?
Br4 Cs1 Br4 93.62(4) 11_564 2_665 ?
Br4 Cs1 Br4 129.56(4) 12_554 3_565 ?
Br4 Cs1 Br4 150.06(3) 11_564 3_565 ?
Br4 Cs1 Br4 73.55(3) 2_665 3_565 ?
Br4 Cs1 Br4 93.62(4) 12_554 . ?
Br4 Cs1 Br4 129.56(4) 11_564 . ?
Br4 Cs1 Br4 73.55(3) 2_665 . ?
Br4 Cs1 Br4 73.55(3) 3_565 . ?
Br4 Cs1 Br4 73.55(3) 12_554 10_454 ?
Br4 Cs1 Br4 73.55(3) 11_564 10_454 ?
Br4 Cs1 Br4 129.56(4) 2_665 10_454 ?
Br4 Cs1 Br4 93.62(4) 3_565 10_454 ?
Br4 Cs1 Br4 150.06(3) . 10_454 ?
Br4 Cs1 Pb1 43.73(2) 12_554 10_454 ?
Br4 Cs1 Pb1 43.73(2) 11_564 10_454 ?
Br4 Cs1 Pb1 136.27(2) 2_665 10_454 ?
Br4 Cs1 Pb1 136.27(2) 3_565 10_454 ?
Br4 Cs1 Pb1 136.27(2) . 10_454 ?
Br4 Cs1 Pb1 43.73(2) 10_454 10_454 ?
Br4 Cs1 Pb1 136.27(2) 12_554 . ?
Br4 Cs1 Pb1 136.27(2) 11_564 . ?
Br4 Cs1 Pb1 43.73(2) 2_665 . ?
Br4 Cs1 Pb1 43.73(2) 3_565 . ?
Br4 Cs1 Pb1 43.73(2) . . ?
Br4 Cs1 Pb1 136.27(2) 10_454 . ?
Pb1 Cs1 Pb1 180.0 10_454 . ?
Br4 Cs1 Cs3 104.971(17) 12_554 15_454 ?
Br4 Cs1 Cs3 115.219(18) 11_564 15_454 ?
Br4 Cs1 Cs3 104.972(17) 2_665 15_454 ?
Br4 Cs1 Cs3 46.81(2) 3_565 15_454 ?
Br4 Cs1 Cs3 115.220(18) . 15_454 ?
Br4 Cs1 Cs3 46.81(2) 10_454 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Br4 Cs1 Cs3 115.220(18) 12_554 14_664 ?
Br4 Cs1 Cs3 46.81(2) 11_564 14_664 ?
Br4 Cs1 Cs3 46.81(2) 2_665 14_664 ?
Br4 Cs1 Cs3 115.221(18) 3_565 14_664 ?
Br4 Cs1 Cs3 104.972(17) . 14_664 ?
Br4 Cs1 Cs3 104.972(17) 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Cs3 Cs1 Cs3 120.0 15_454 14_664 ?
Br4 Cs1 Cs3 46.81(2) 12_554 13_544 ?
Br4 Cs1 Cs3 104.972(17) 11_564 13_544 ?
Br4 Cs1 Cs3 115.220(18) 2_665 13_544 ?
Br4 Cs1 Cs3 104.972(17) 3_565 13_544 ?
Br4 Cs1 Cs3 46.81(2) . 13_544 ?
Br4 Cs1 Cs3 115.221(18) 10_454 13_544 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Br4 Cs1 Cs3 104.49(2) 12_554 25_565 ?
Br4 Cs1 Cs3 89.88(2) 11_564 25_565 ?
Br4 Cs1 Cs3 47.41(2) 2_665 25_565 ?
Br4 Cs1 Cs3 99.93(2) 3_565 25_565 ?
Br4 Cs1 Cs3 45.460(18) . 25_565 ?
Br4 Cs1 Cs3 163.259(19) 10_454 25_565 ?
Pb1 Cs1 Cs3 123.795(5) 10_454 25_565 ?
Pb1 Cs1 Cs3 56.206(5) . 25_565 ?
Cs3 Cs1 Cs3 145.638(6) 15_454 25_565 ?
Cs3 Cs1 Cs3 60.272(8) 14_664 25_565 ?
Cs3 Cs1 Cs3 70.755(10) 13_544 25_565 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_2_09
_database_code_depnum_ccdc_archive 'CCDC 2313419'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.1280(13)
_cell_length_b                   13.1280(13)
_cell_length_c                   16.780(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2504.5(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    964
_cell_measurement_temperature    293
_cell_measurement_pressure       2090000(30000)
_cell_measurement_theta_max      22.4570
_cell_measurement_theta_min      2.9890
_exptl_absorpt_coefficient_mu    33.017
_exptl_absorpt_correction_T_max  0.07321
_exptl_absorpt_correction_T_min  0.04654
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 2.09(3) GPa
(2090000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.846
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  
'Previously applied pressure - 0.37 GPa; 0.93 GPa; 0.23 GPa; 0.79 GPa; 1.25 GPa; 1.43 GPa; 1.59 GPa; 1.78 GPa.'
_diffrn_reflns_number            3984
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.656
_diffrn_reflns_Laue_measured_fraction_max 0.494
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_point_group_measured_fraction_full 0.656
_diffrn_reflns_point_group_measured_fraction_max 0.494
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.652
_diffrn_reflns_theta_min         3.017
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.656
_diffrn_measured_fraction_theta_max 0.494
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                299
_reflns_number_total             393
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -2.325
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         393
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+200.7968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0991
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0320(5) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62114(12) 0.250000 0.0392(6) Uani 1 2 d S T P . .
Br4 Br 0.36559(16) 0.49960(15) 0.06329(14) 0.0403(6) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0597(11) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.3412(7) . ?
Pb1 Cs3 4.3412(7) 27 ?
Pb1 Cs3 4.3412(7) 3_565 ?
Pb1 Cs3 4.3413(7) 26_455 ?
Pb1 Br4 2.9878(19) 2_665 ?
Pb1 Br4 2.9878(19) 27 ?
Pb1 Br4 2.9878(19) 3_565 ?
Pb1 Br4 2.9879(19) . ?
Pb1 Br4 2.9879(19) 25_565 ?
Pb1 Br4 2.9879(19) 26_455 ?
Pb1 Cs1 4.1951(6) 25_565 ?
Pb1 Cs1 4.1951(7) . ?
Cs3 Cs3 4.9711(7) 27 ?
Cs3 Cs3 4.9711(7) 33 ?
Cs3 Br4 3.576(2) 7_455 ?
Cs3 Br4 3.5346(19) 25_565 ?
Cs3 Br4 3.655(2) 26_455 ?
Cs3 Br4 3.655(2) 34 ?
Cs3 Br4 3.555(2) 5_565 ?
Cs3 Br4 3.555(2) 3_565 ?
Cs3 Br4 3.5346(18) 36_455 ?
Cs3 Br4 3.576(2) 18_554 ?
Br4 Cs1 3.460(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.143(4) 26_455 27 ?
Cs3 Pb1 Cs3 69.857(4) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.856(4) . 26_455 ?
Cs3 Pb1 Cs3 110.143(4) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.856(4) . 27 ?
Br4 Pb1 Cs3 56.25(4) 25_565 3_565 ?
Br4 Pb1 Cs3 53.91(4) 3_565 27 ?
Br4 Pb1 Cs3 125.70(4) . 26_455 ?
Br4 Pb1 Cs3 126.09(4) 3_565 3_565 ?
Br4 Pb1 Cs3 126.09(4) . . ?
Br4 Pb1 Cs3 125.70(4) 26_455 3_565 ?
Br4 Pb1 Cs3 53.91(4) 25_565 . ?
Br4 Pb1 Cs3 53.91(4) 27 3_565 ?
Br4 Pb1 Cs3 126.09(4) 27 27 ?
Br4 Pb1 Cs3 54.30(4) 2_665 3_565 ?
Br4 Pb1 Cs3 53.91(4) 2_665 26_455 ?
Br4 Pb1 Cs3 123.75(4) . 3_565 ?
Br4 Pb1 Cs3 125.70(4) 27 . ?
Br4 Pb1 Cs3 54.30(4) 3_565 . ?
Br4 Pb1 Cs3 123.75(4) 25_565 27 ?
Br4 Pb1 Cs3 56.25(4) . 27 ?
Br4 Pb1 Cs3 54.30(4) 26_455 27 ?
Br4 Pb1 Cs3 56.25(4) 26_455 . ?
Br4 Pb1 Cs3 125.70(4) 2_665 27 ?
Br4 Pb1 Cs3 126.08(4) 26_455 26_455 ?
Br4 Pb1 Cs3 123.75(4) 27 26_455 ?
Br4 Pb1 Cs3 54.30(4) 25_565 26_455 ?
Br4 Pb1 Cs3 56.25(4) 3_565 26_455 ?
Br4 Pb1 Cs3 123.75(4) 2_665 . ?
Br4 Pb1 Br4 89.68(6) 25_565 27 ?
Br4 Pb1 Br4 89.68(6) 3_565 . ?
Br4 Pb1 Br4 90.32(6) 25_565 3_565 ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 90.32(6) 27 . ?
Br4 Pb1 Br4 89.68(6) 26_455 27 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 90.32(6) 25_565 2_665 ?
Br4 Pb1 Br4 90.32(6) 26_455 . ?
Br4 Pb1 Br4 89.68(6) 3_565 2_665 ?
Br4 Pb1 Br4 89.68(6) 2_665 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 90.32(6) 3_565 26_455 ?
Br4 Pb1 Br4 90.32(6) 27 2_665 ?
Br4 Pb1 Br4 89.68(6) 25_565 26_455 ?
Br4 Pb1 Cs1 54.51(4) 27 25_565 ?
Br4 Pb1 Cs1 54.51(4) . . ?
Br4 Pb1 Cs1 125.49(4) 27 . ?
Br4 Pb1 Cs1 125.49(4) 2_665 25_565 ?
Br4 Pb1 Cs1 125.49(4) 26_455 . ?
Br4 Pb1 Cs1 125.49(4) . 25_565 ?
Br4 Pb1 Cs1 54.51(4) 2_665 . ?
Br4 Pb1 Cs1 125.49(4) 25_565 . ?
Br4 Pb1 Cs1 54.51(4) 26_455 25_565 ?
Br4 Pb1 Cs1 54.51(4) 3_565 . ?
Br4 Pb1 Cs1 54.51(4) 25_565 25_565 ?
Br4 Pb1 Cs1 125.49(4) 3_565 25_565 ?
Cs1 Pb1 Cs3 71.209(4) 25_565 3_565 ?
Cs1 Pb1 Cs3 108.790(4) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.790(4) . . ?
Cs1 Pb1 Cs3 71.209(4) 25_565 . ?
Cs1 Pb1 Cs3 71.210(4) . 26_455 ?
Cs1 Pb1 Cs3 108.790(4) 25_565 27 ?
Cs1 Pb1 Cs3 71.210(4) . 27 ?
Cs1 Pb1 Cs3 108.791(4) . 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 137.02(4) . 4_455 ?
Pb1 Cs3 Cs3 55.072(2) 4_455 33 ?
Pb1 Cs3 Cs3 88.38(3) 4_455 27 ?
Pb1 Cs3 Cs3 159.89(2) . 33 ?
Pb1 Cs3 Cs3 55.072(2) . 27 ?
Cs3 Cs3 Cs3 142.69(4) 33 27 ?
Br4 Cs3 Pb1 96.32(4) 26_455 4_455 ?
Br4 Cs3 Pb1 113.28(3) 7_455 . ?
Br4 Cs3 Pb1 42.82(3) 26_455 . ?
Br4 Cs3 Pb1 43.05(3) 3_565 . ?
Br4 Cs3 Pb1 96.32(4) 34 . ?
Br4 Cs3 Pb1 97.53(3) 7_455 4_455 ?
Br4 Cs3 Pb1 154.05(4) 36_455 . ?
Br4 Cs3 Pb1 42.82(3) 34 4_455 ?
Br4 Cs3 Pb1 43.09(3) 25_565 . ?
Br4 Cs3 Pb1 125.83(4) 5_565 . ?
Br4 Cs3 Pb1 125.83(4) 3_565 4_455 ?
Br4 Cs3 Pb1 43.05(3) 5_565 4_455 ?
Br4 Cs3 Pb1 43.09(3) 36_455 4_455 ?
Br4 Cs3 Pb1 97.53(3) 18_554 . ?
Br4 Cs3 Pb1 154.05(4) 25_565 4_455 ?
Br4 Cs3 Pb1 113.28(3) 18_554 4_455 ?
Br4 Cs3 Cs3 164.93(3) 7_455 27 ?
Br4 Cs3 Cs3 135.59(4) 26_455 33 ?
Br4 Cs3 Cs3 45.31(3) 3_565 27 ?
Br4 Cs3 Cs3 45.91(4) 34 27 ?
Br4 Cs3 Cs3 103.67(5) 36_455 27 ?
Br4 Cs3 Cs3 45.64(4) 36_455 33 ?
Br4 Cs3 Cs3 102.28(4) 18_554 27 ?
Br4 Cs3 Cs3 117.94(5) 25_565 33 ?
Br4 Cs3 Cs3 97.88(3) 34 33 ?
Br4 Cs3 Cs3 151.32(3) 3_565 33 ?
Br4 Cs3 Cs3 98.15(3) 25_565 27 ?
Br4 Cs3 Cs3 47.26(3) 5_565 33 ?
Br4 Cs3 Cs3 112.19(5) 5_565 27 ?
Br4 Cs3 Cs3 87.72(4) 18_554 33 ?
Br4 Cs3 Cs3 47.24(3) 7_455 33 ?
Br4 Cs3 Cs3 45.58(4) 26_455 27 ?
Br4 Cs3 Br4 89.96(4) 36_455 7_455 ?
Br4 Cs3 Br4 157.11(7) 3_565 5_565 ?
Br4 Cs3 Br4 73.41(6) 25_565 3_565 ?
Br4 Cs3 Br4 70.71(5) 25_565 7_455 ?
Br4 Cs3 Br4 134.84(4) 5_565 18_554 ?
Br4 Cs3 Br4 134.89(4) 25_565 34 ?
Br4 Cs3 Br4 71.97(6) 3_565 26_455 ?
Br4 Cs3 Br4 88.38(5) 3_565 34 ?
Br4 Cs3 Br4 89.96(4) 25_565 18_554 ?
Br4 Cs3 Br4 136.69(6) 18_554 26_455 ?
Br4 Cs3 Br4 112.15(6) 36_455 3_565 ?
Br4 Cs3 Br4 71.73(6) 36_455 34 ?
Br4 Cs3 Br4 73.41(6) 36_455 5_565 ?
Br4 Cs3 Br4 71.97(6) 5_565 34 ?
Br4 Cs3 Br4 112.15(6) 25_565 5_565 ?
Br4 Cs3 Br4 119.66(2) 18_554 34 ?
Br4 Cs3 Br4 70.71(5) 36_455 18_554 ?
Br4 Cs3 Br4 136.69(6) 7_455 34 ?
Br4 Cs3 Br4 65.17(5) 3_565 18_554 ?
Br4 Cs3 Br4 63.37(6) 26_455 34 ?
Br4 Cs3 Br4 153.35(8) 36_455 25_565 ?
Br4 Cs3 Br4 134.84(4) 3_565 7_455 ?
Br4 Cs3 Br4 88.38(5) 5_565 26_455 ?
Br4 Cs3 Br4 65.17(5) 5_565 7_455 ?
Br4 Cs3 Br4 119.67(2) 7_455 26_455 ?
Br4 Cs3 Br4 88.16(8) 18_554 7_455 ?
Br4 Cs3 Br4 134.89(4) 36_455 26_455 ?
Br4 Cs3 Br4 71.73(6) 25_565 26_455 ?
Pb1 Br4 Cs3 83.00(5) . 25_565 ?
Pb1 Br4 Cs3 164.82(7) . 13_544 ?
Pb1 Br4 Cs3 82.65(5) . 2_665 ?
Pb1 Br4 Cs3 80.93(4) . 27 ?
Pb1 Br4 Cs1 80.81(4) . . ?
Cs3 Br4 Cs3 89.05(5) 25_565 2_665 ?
Cs3 Br4 Cs3 163.83(6) 25_565 27 ?
Cs3 Br4 Cs3 109.29(5) 25_565 13_544 ?
Cs3 Br4 Cs3 86.86(4) 13_544 27 ?
Cs3 Br4 Cs3 105.83(5) 2_665 13_544 ?
Cs3 Br4 Cs3 87.17(5) 2_665 27 ?
Cs1 Br4 Cs3 88.60(4) . 27 ?
Cs1 Br4 Cs3 163.38(6) . 2_665 ?
Cs1 Br4 Cs3 90.58(5) . 25_565 ?
Cs1 Br4 Cs3 89.95(6) . 13_544 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 124.235(7) 10_454 27 ?
Pb1 Cs1 Cs3 55.765(6) 10_454 21_665 ?
Pb1 Cs1 Cs3 124.236(6) 10_454 25_565 ?
Pb1 Cs1 Cs3 55.765(6) . 25_565 ?
Pb1 Cs1 Cs3 55.765(6) . 27 ?
Pb1 Cs1 Cs3 124.235(6) 10_454 26_455 ?
Pb1 Cs1 Cs3 124.235(6) . 21_665 ?
Pb1 Cs1 Cs3 55.765(6) . 26_455 ?
Cs3 Cs1 Cs3 91.447(9) 27 25_565 ?
Cs3 Cs1 Cs3 69.799(18) 26_455 21_665 ?
Cs3 Cs1 Cs3 142.69(3) 21_665 27 ?
Cs3 Cs1 Cs3 91.446(9) 26_455 25_565 ?
Cs3 Cs1 Cs3 91.446(9) 26_455 27 ?
Cs3 Cs1 Cs3 119.97(3) 21_665 25_565 ?
Br4 Cs1 Pb1 44.68(3) 3_565 . ?
Br4 Cs1 Pb1 44.68(3) . . ?
Br4 Cs1 Pb1 44.68(3) 11_564 10_454 ?
Br4 Cs1 Pb1 135.32(3) 12_554 . ?
Br4 Cs1 Pb1 44.68(3) 2_665 . ?
Br4 Cs1 Pb1 135.32(3) 3_565 10_454 ?
Br4 Cs1 Pb1 44.68(3) 12_554 10_454 ?
Br4 Cs1 Pb1 135.32(3) 2_665 10_454 ?
Br4 Cs1 Pb1 135.32(3) 10_454 . ?
Br4 Cs1 Pb1 135.32(3) . 10_454 ?
Br4 Cs1 Pb1 135.32(3) 11_564 . ?
Br4 Cs1 Pb1 44.68(3) 10_454 10_454 ?
Br4 Cs1 Cs3 47.31(3) 3_565 26_455 ?
Br4 Cs1 Cs3 89.00(3) 12_554 27 ?
Br4 Cs1 Cs3 100.43(3) 2_665 27 ?
Br4 Cs1 Cs3 45.32(3) 2_665 26_455 ?
Br4 Cs1 Cs3 163.55(3) 10_454 25_565 ?
Br4 Cs1 Cs3 100.43(3) . 26_455 ?
Br4 Cs1 Cs3 104.98(4) 10_454 27 ?
Br4 Cs1 Cs3 89.00(3) 10_454 26_455 ?
Br4 Cs1 Cs3 47.31(3) 2_665 25_565 ?
Br4 Cs1 Cs3 104.98(4) 11_564 26_455 ?
Br4 Cs1 Cs3 104.98(4) 12_554 25_565 ?
Br4 Cs1 Cs3 163.55(3) 12_554 26_455 ?
Br4 Cs1 Cs3 47.31(3) . 27 ?
Br4 Cs1 Cs3 104.98(4) 3_565 21_665 ?
Br4 Cs1 Cs3 163.55(3) 11_564 27 ?
Br4 Cs1 Cs3 89.00(3) 2_665 21_665 ?
Br4 Cs1 Cs3 100.43(3) 3_565 25_565 ?
Br4 Cs1 Cs3 163.55(3) . 21_665 ?
Br4 Cs1 Cs3 45.32(3) . 25_565 ?
Br4 Cs1 Cs3 45.32(3) 10_454 21_665 ?
Br4 Cs1 Cs3 89.00(3) 11_564 25_565 ?
Br4 Cs1 Cs3 47.31(3) 11_564 21_665 ?
Br4 Cs1 Cs3 100.43(3) 12_554 21_665 ?
Br4 Cs1 Cs3 45.31(3) 3_565 27 ?
Br4 Cs1 Br4 150.36(6) . 10_454 ?
Br4 Cs1 Br4 75.02(5) 3_565 . ?
Br4 Cs1 Br4 150.37(6) 2_665 12_554 ?
Br4 Cs1 Br4 150.36(6) 3_565 11_564 ?
Br4 Cs1 Br4 75.02(5) 10_454 11_564 ?
Br4 Cs1 Br4 91.93(7) 2_665 11_564 ?
Br4 Cs1 Br4 75.02(5) 11_564 12_554 ?
Br4 Cs1 Br4 127.88(6) . 11_564 ?
Br4 Cs1 Br4 75.02(5) 2_665 . ?
Br4 Cs1 Br4 127.88(6) 2_665 10_454 ?
Br4 Cs1 Br4 127.88(6) 3_565 12_554 ?
Br4 Cs1 Br4 91.93(7) . 12_554 ?
Br4 Cs1 Br4 75.02(5) 3_565 2_665 ?
Br4 Cs1 Br4 75.02(5) 10_454 12_554 ?
Br4 Cs1 Br4 91.93(7) 3_565 10_454 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_0_93
_database_code_depnum_ccdc_archive 'CCDC 2313418'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-01
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.3809(9)
_cell_length_b                   13.3809(9)
_cell_length_c                   17.0183(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2638.9(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1263
_cell_measurement_temperature    293
_cell_measurement_pressure       930000(30000)
_cell_measurement_theta_max      25.3540
_cell_measurement_theta_min      2.9560
_exptl_absorpt_coefficient_mu    31.336
_exptl_absorpt_correction_T_max  0.07905
_exptl_absorpt_correction_T_min  0.05275
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.93(3) GPa
(930000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.60
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.04
_exptl_crystal_pressure_history  'Previously applied pressure - 0.37 GPa.'
_diffrn_reflns_number            4269
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.654
_diffrn_reflns_Laue_measured_fraction_max 0.523
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_point_group_measured_fraction_full 0.654
_diffrn_reflns_point_group_measured_fraction_max 0.523
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.112
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.654
_diffrn_measured_fraction_theta_max 0.523
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                321
_reflns_number_total             415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.000077(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         415
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+29.8331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0462
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0308(3) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62299(6) 0.250000 0.0400(3) Uani 1 2 d S T P . .
Br4 Br 0.36414(8) 0.50124(8) 0.06419(7) 0.0407(4) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0566(6) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.4318(4) . ?
Pb1 Cs3 4.4318(4) 27 ?
Pb1 Cs3 4.4318(4) 26_455 ?
Pb1 Cs3 4.4318(4) 3_565 ?
Pb1 Br4 3.0039(10) 27 ?
Pb1 Br4 3.0040(10) 26_455 ?
Pb1 Br4 3.0039(10) 2_665 ?
Pb1 Br4 3.0039(10) . ?
Pb1 Br4 3.0039(10) 3_565 ?
Pb1 Br4 3.0040(10) 25_565 ?
Pb1 Cs1 4.2546(5) . ?
Pb1 Cs1 4.2546(5) 25_565 ?
Cs3 Cs3 5.0669(4) 27 ?
Cs3 Br4 3.6499(12) 7_455 ?
Cs3 Br4 3.6164(11) 3_565 ?
Cs3 Br4 3.7294(12) 34 ?
Cs3 Br4 3.7293(12) 26_455 ?
Cs3 Br4 3.6049(10) 25_565 ?
Cs3 Br4 3.6049(9) 36_455 ?
Cs3 Br4 3.6164(12) 5_565 ?
Cs3 Br4 3.6498(12) 18_554 ?
Cs3 Cs1 5.0448(9) 7_455 ?
Br4 Cs1 3.5050(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.267(3) 26_455 27 ?
Cs3 Pb1 Cs3 69.733(3) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.733(3) . 26_455 ?
Cs3 Pb1 Cs3 110.267(3) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.732(3) . 27 ?
Br4 Pb1 Cs3 126.051(19) 3_565 3_565 ?
Br4 Pb1 Cs3 125.83(2) 2_665 27 ?
Br4 Pb1 Cs3 125.83(2) . 26_455 ?
Br4 Pb1 Cs3 54.17(2) 2_665 3_565 ?
Br4 Pb1 Cs3 126.049(19) . . ?
Br4 Pb1 Cs3 56.344(19) 25_565 3_565 ?
Br4 Pb1 Cs3 54.17(2) 3_565 . ?
Br4 Pb1 Cs3 125.83(2) 26_455 3_565 ?
Br4 Pb1 Cs3 54.17(2) 26_455 27 ?
Br4 Pb1 Cs3 53.949(19) 27 3_565 ?
Br4 Pb1 Cs3 123.656(19) 27 26_455 ?
Br4 Pb1 Cs3 123.657(19) . 3_565 ?
Br4 Pb1 Cs3 56.342(19) 26_455 . ?
Br4 Pb1 Cs3 123.659(19) 2_665 . ?
Br4 Pb1 Cs3 53.949(19) 3_565 27 ?
Br4 Pb1 Cs3 56.344(19) . 27 ?
Br4 Pb1 Cs3 123.655(19) 25_565 27 ?
Br4 Pb1 Cs3 53.949(19) 25_565 . ?
Br4 Pb1 Cs3 126.052(19) 27 27 ?
Br4 Pb1 Cs3 54.17(2) 25_565 26_455 ?
Br4 Pb1 Cs3 126.049(19) 26_455 26_455 ?
Br4 Pb1 Cs3 56.344(19) 3_565 26_455 ?
Br4 Pb1 Cs3 53.952(19) 2_665 26_455 ?
Br4 Pb1 Cs3 125.83(2) 27 . ?
Br4 Pb1 Br4 90.32(3) 3_565 26_455 ?
Br4 Pb1 Br4 89.68(3) 2_665 . ?
Br4 Pb1 Br4 89.68(3) 3_565 2_665 ?
Br4 Pb1 Br4 180.0 2_665 26_455 ?
Br4 Pb1 Br4 90.32(3) 26_455 . ?
Br4 Pb1 Br4 89.68(3) 25_565 26_455 ?
Br4 Pb1 Br4 89.68(3) 3_565 . ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 90.32(3) 2_665 27 ?
Br4 Pb1 Br4 90.32(3) 27 . ?
Br4 Pb1 Br4 89.68(3) 25_565 27 ?
Br4 Pb1 Br4 90.32(3) 2_665 25_565 ?
Br4 Pb1 Br4 89.68(3) 26_455 27 ?
Br4 Pb1 Br4 90.32(3) 3_565 25_565 ?
Br4 Pb1 Cs1 54.51(2) 26_455 25_565 ?
Br4 Pb1 Cs1 54.51(2) . . ?
Br4 Pb1 Cs1 125.49(2) 26_455 . ?
Br4 Pb1 Cs1 54.51(2) 27 25_565 ?
Br4 Pb1 Cs1 125.49(2) 25_565 . ?
Br4 Pb1 Cs1 125.49(2) . 25_565 ?
Br4 Pb1 Cs1 125.49(2) 27 . ?
Br4 Pb1 Cs1 54.51(2) 3_565 . ?
Br4 Pb1 Cs1 54.51(2) 25_565 25_565 ?
Br4 Pb1 Cs1 54.51(2) 2_665 . ?
Br4 Pb1 Cs1 125.49(2) 3_565 25_565 ?
Br4 Pb1 Cs1 125.49(2) 2_665 25_565 ?
Cs1 Pb1 Cs3 108.663(3) . 3_565 ?
Cs1 Pb1 Cs3 108.662(3) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.663(3) . . ?
Cs1 Pb1 Cs3 71.337(3) 25_565 . ?
Cs1 Pb1 Cs3 71.338(3) . 26_455 ?
Cs1 Pb1 Cs3 108.663(3) 25_565 27 ?
Cs1 Pb1 Cs3 71.337(3) . 27 ?
Cs1 Pb1 Cs3 71.337(3) 25_565 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 136.40(2) . 4_455 ?
Pb1 Cs3 Cs3 87.747(18) 4_455 27 ?
Pb1 Cs3 Cs3 55.134(2) . 27 ?
Pb1 Cs3 Cs1 111.799(10) 4_455 7_455 ?
Pb1 Cs3 Cs1 111.800(10) . 7_455 ?
Br4 Cs3 Pb1 113.701(16) 7_455 . ?
Br4 Cs3 Pb1 96.41(2) 26_455 4_455 ?
Br4 Cs3 Pb1 125.89(2) 3_565 4_455 ?
Br4 Cs3 Pb1 42.104(15) 26_455 . ?
Br4 Cs3 Pb1 42.334(15) 5_565 4_455 ?
Br4 Cs3 Pb1 153.95(2) 36_455 . ?
Br4 Cs3 Pb1 97.599(16) 7_455 4_455 ?
Br4 Cs3 Pb1 125.89(2) 5_565 . ?
Br4 Cs3 Pb1 42.356(16) 25_565 . ?
Br4 Cs3 Pb1 42.104(15) 34 4_455 ?
Br4 Cs3 Pb1 42.333(15) 3_565 . ?
Br4 Cs3 Pb1 96.41(2) 34 . ?
Br4 Cs3 Pb1 97.597(16) 18_554 . ?
Br4 Cs3 Pb1 42.355(16) 36_455 4_455 ?
Br4 Cs3 Pb1 153.95(2) 25_565 4_455 ?
Br4 Cs3 Pb1 113.701(16) 18_554 4_455 ?
Br4 Cs3 Cs3 45.472(17) 26_455 27 ?
Br4 Cs3 Cs3 97.474(15) 25_565 27 ?
Br4 Cs3 Cs3 45.346(15) 3_565 27 ?
Br4 Cs3 Cs3 102.495(19) 18_554 27 ?
Br4 Cs3 Cs3 111.34(2) 5_565 27 ?
Br4 Cs3 Cs3 45.98(2) 34 27 ?
Br4 Cs3 Cs3 102.89(2) 36_455 27 ?
Br4 Cs3 Cs3 165.222(15) 7_455 27 ?
Br4 Cs3 Br4 70.54(3) 36_455 34 ?
Br4 Cs3 Br4 70.54(3) 25_565 26_455 ?
Br4 Cs3 Br4 134.96(2) 3_565 7_455 ?
Br4 Cs3 Br4 113.11(3) 25_565 5_565 ?
Br4 Cs3 Br4 136.18(3) 7_455 34 ?
Br4 Cs3 Br4 113.11(3) 36_455 3_565 ?
Br4 Cs3 Br4 134.22(2) 36_455 26_455 ?
Br4 Cs3 Br4 72.30(3) 25_565 3_565 ?
Br4 Cs3 Br4 88.74(3) 3_565 34 ?
Br4 Cs3 Br4 156.22(4) 5_565 3_565 ?
Br4 Cs3 Br4 155.21(4) 36_455 25_565 ?
Br4 Cs3 Br4 71.84(3) 36_455 18_554 ?
Br4 Cs3 Br4 136.18(3) 18_554 26_455 ?
Br4 Cs3 Br4 90.17(2) 25_565 18_554 ?
Br4 Cs3 Br4 119.948(11) 7_455 26_455 ?
Br4 Cs3 Br4 134.22(2) 25_565 34 ?
Br4 Cs3 Br4 88.74(3) 5_565 26_455 ?
Br4 Cs3 Br4 70.87(3) 5_565 34 ?
Br4 Cs3 Br4 119.947(11) 18_554 34 ?
Br4 Cs3 Br4 70.87(3) 3_565 26_455 ?
Br4 Cs3 Br4 63.88(3) 26_455 34 ?
Br4 Cs3 Br4 71.84(3) 25_565 7_455 ?
Br4 Cs3 Br4 65.78(3) 5_565 7_455 ?
Br4 Cs3 Br4 134.96(2) 5_565 18_554 ?
Br4 Cs3 Br4 72.30(3) 36_455 5_565 ?
Br4 Cs3 Br4 65.78(3) 3_565 18_554 ?
Br4 Cs3 Br4 90.17(2) 36_455 7_455 ?
Br4 Cs3 Br4 88.02(4) 18_554 7_455 ?
Br4 Cs3 Cs1 148.061(16) 26_455 7_455 ?
Br4 Cs3 Cs1 101.891(19) 3_565 7_455 ?
Br4 Cs3 Cs1 44.008(19) 7_455 7_455 ?
Br4 Cs3 Cs1 148.061(16) 34 7_455 ?
Br4 Cs3 Cs1 77.604(19) 36_455 7_455 ?
Br4 Cs3 Cs1 77.604(19) 25_565 7_455 ?
Br4 Cs3 Cs1 101.888(19) 5_565 7_455 ?
Br4 Cs3 Cs1 44.011(19) 18_554 7_455 ?
Cs1 Cs3 Cs3 145.347(6) 7_455 27 ?
Pb1 Br4 Cs3 83.69(2) . 25_565 ?
Pb1 Br4 Cs3 81.55(2) . 27 ?
Pb1 Br4 Cs3 83.49(3) . 2_665 ?
Pb1 Br4 Cs3 165.25(3) . 13_544 ?
Pb1 Br4 Cs1 81.24(2) . . ?
Cs3 Br4 Cs3 86.73(2) 13_544 27 ?
Cs3 Br4 Cs3 87.21(2) 2_665 27 ?
Cs3 Br4 Cs3 89.12(2) 25_565 2_665 ?
Cs3 Br4 Cs3 165.11(3) 25_565 27 ?
Cs3 Br4 Cs3 108.16(3) 25_565 13_544 ?
Cs3 Br4 Cs3 104.94(2) 2_665 13_544 ?
Cs1 Br4 Cs3 88.86(2) . 27 ?
Cs1 Br4 Cs3 164.64(3) . 2_665 ?
Cs1 Br4 Cs3 89.65(3) . 13_544 ?
Cs1 Br4 Cs3 90.89(2) . 25_565 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 55.960(4) . 26_455 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 124.040(4) 10_454 26_455 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Cs3 Cs1 Cs3 145.347(5) 13_544 26_455 ?
Cs3 Cs1 Cs3 120.0 15_454 14_664 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 71.047(9) 14_664 26_455 ?
Cs3 Cs1 Cs3 60.146(7) 15_454 26_455 ?
Br4 Cs1 Pb1 135.749(17) 2_665 10_454 ?
Br4 Cs1 Pb1 44.252(17) 12_554 10_454 ?
Br4 Cs1 Pb1 135.748(17) 11_564 . ?
Br4 Cs1 Pb1 44.251(17) 3_565 . ?
Br4 Cs1 Pb1 44.252(17) 11_564 10_454 ?
Br4 Cs1 Pb1 44.251(17) 2_665 . ?
Br4 Cs1 Pb1 135.748(17) 12_554 . ?
Br4 Cs1 Pb1 44.252(17) . . ?
Br4 Cs1 Pb1 135.749(17) 3_565 10_454 ?
Br4 Cs1 Pb1 135.749(17) . 10_454 ?
Br4 Cs1 Pb1 135.747(17) 10_454 . ?
Br4 Cs1 Pb1 44.253(17) 10_454 10_454 ?
Br4 Cs1 Cs3 104.889(15) 12_554 15_454 ?
Br4 Cs1 Cs3 89.416(17) 10_454 26_455 ?
Br4 Cs1 Cs3 115.681(15) 11_564 15_454 ?
Br4 Cs1 Cs3 100.200(18) . 26_455 ?
Br4 Cs1 Cs3 163.467(16) 12_554 26_455 ?
Br4 Cs1 Cs3 46.341(17) 10_454 15_454 ?
Br4 Cs1 Cs3 104.890(15) 3_565 13_544 ?
Br4 Cs1 Cs3 45.347(16) 2_665 26_455 ?
Br4 Cs1 Cs3 46.344(17) . 13_544 ?
Br4 Cs1 Cs3 115.683(15) 10_454 13_544 ?
Br4 Cs1 Cs3 104.891(15) 11_564 13_544 ?
Br4 Cs1 Cs3 46.342(17) 11_564 14_664 ?
Br4 Cs1 Cs3 46.345(16) 3_565 15_454 ?
Br4 Cs1 Cs3 115.682(15) 12_554 14_664 ?
Br4 Cs1 Cs3 104.735(18) 11_564 26_455 ?
Br4 Cs1 Cs3 115.682(15) 3_565 14_664 ?
Br4 Cs1 Cs3 47.380(17) 3_565 26_455 ?
Br4 Cs1 Cs3 46.344(17) 2_665 14_664 ?
Br4 Cs1 Cs3 104.892(15) 2_665 15_454 ?
Br4 Cs1 Cs3 104.891(15) . 14_664 ?
Br4 Cs1 Cs3 46.342(16) 12_554 13_544 ?
Br4 Cs1 Cs3 115.680(15) 2_665 13_544 ?
Br4 Cs1 Cs3 104.890(15) 10_454 14_664 ?
Br4 Cs1 Cs3 115.681(15) . 15_454 ?
Br4 Cs1 Br4 74.36(3) 3_565 2_665 ?
Br4 Cs1 Br4 92.69(3) 10_454 3_565 ?
Br4 Cs1 Br4 92.69(3) 11_564 2_665 ?
Br4 Cs1 Br4 150.22(3) 10_454 . ?
Br4 Cs1 Br4 128.64(3) 12_554 3_565 ?
Br4 Cs1 Br4 128.64(3) 11_564 . ?
Br4 Cs1 Br4 74.36(3) 10_454 11_564 ?
Br4 Cs1 Br4 92.69(3) 12_554 . ?
Br4 Cs1 Br4 150.22(3) 11_564 3_565 ?
Br4 Cs1 Br4 74.36(3) 3_565 . ?
Br4 Cs1 Br4 128.64(3) 10_454 2_665 ?
Br4 Cs1 Br4 74.36(3) 2_665 . ?
Br4 Cs1 Br4 150.22(3) 12_554 2_665 ?
Br4 Cs1 Br4 74.36(3) 10_454 12_554 ?
Br4 Cs1 Br4 74.36(3) 11_564 12_554 ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs4pbbr6_1_13
_database_code_depnum_ccdc_archive 'CCDC 2313420'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           'SHELXL-97 (Sheldrick, 1990)'
_shelx_SHELXL_version_number     W95/98/NT/2000

_chemical_name_systematic        'cesium lead hexabromide'
_chemical_formula_structural     'Cs4 Pb Br6'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.29
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.3232(8)
_cell_length_b                   13.3232(8)
_cell_length_c                   16.962(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2607.5(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1560
_cell_measurement_temperature    293
_cell_measurement_pressure       1130000(30000)
_cell_measurement_theta_max      25.8170
_cell_measurement_theta_min      3.0380
_exptl_absorpt_coefficient_mu    31.713
_exptl_absorpt_correction_T_max  0.04094
_exptl_absorpt_correction_T_min  0.01867
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 1.13(3) GPa
(1130000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
"_diffrn_measured_fraction_theta_full" value is low, because 
the access to the reciprocal space is restricted due tothe use of
the diamond anvil cell.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.655
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.052
_exptl_crystal_size_rad          0.06
_diffrn_reflns_number            4074
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.563
_diffrn_reflns_Laue_measured_fraction_max 0.448
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_point_group_measured_fraction_full 0.563
_diffrn_reflns_point_group_measured_fraction_max 0.448
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.269
_diffrn_reflns_theta_min         3.058
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.563
_diffrn_measured_fraction_theta_max 0.448
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                292
_reflns_number_total             357
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'CrysAlisPro (CCD) 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        
'CrysAlisPro (RED) 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_reflns         357
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+32.0614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0622
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 0.166667 0.0349(5) Uani 1 6 d S T P . .
Cs3 Cs 0.000000 0.62256(6) 0.250000 0.0435(5) Uani 1 2 d S T P . .
Br4 Br 0.36437(8) 0.50069(8) 0.06393(10) 0.0444(6) Uani 1 1 d . . . . .
Cs1 Cs 0.333333 0.666667 -0.083333 0.0615(10) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs3 4.4110(4) . ?
Pb1 Cs3 4.4110(4) 27 ?
Pb1 Cs3 4.4110(4) 26_455 ?
Pb1 Cs3 4.4110(4) 3_565 ?
Pb1 Br4 3.0022(12) 25_565 ?
Pb1 Br4 3.0021(12) 2_665 ?
Pb1 Br4 3.0020(12) 27 ?
Pb1 Br4 3.0021(12) . ?
Pb1 Br4 3.0021(12) 3_565 ?
Pb1 Br4 3.0021(12) 26_455 ?
Pb1 Cs1 4.2405(9) . ?
Pb1 Cs1 4.2405(9) 25_565 ?
Cs3 Cs3 5.0448(5) 33 ?
Cs3 Br4 3.6308(15) 18_554 ?
Cs3 Br4 3.6020(16) 3_565 ?
Cs3 Br4 3.7112(12) 34 ?
Cs3 Br4 3.7110(12) 26_455 ?
Cs3 Br4 3.5904(10) 25_565 ?
Cs3 Br4 3.5903(10) 36_455 ?
Cs3 Br4 3.6020(16) 5_565 ?
Cs3 Br4 3.6308(15) 7_455 ?
Cs3 Cs1 5.0288(9) 7_455 ?
Br4 Cs1 3.4949(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs3 Pb1 Cs3 110.240(4) 26_455 27 ?
Cs3 Pb1 Cs3 69.759(4) 3_565 26_455 ?
Cs3 Pb1 Cs3 69.758(4) . 26_455 ?
Cs3 Pb1 Cs3 110.241(4) . 3_565 ?
Cs3 Pb1 Cs3 180.0 3_565 27 ?
Cs3 Pb1 Cs3 69.758(4) . 27 ?
Br4 Pb1 Cs3 126.03(2) 3_565 3_565 ?
Br4 Pb1 Cs3 126.03(2) 27 27 ?
Br4 Pb1 Cs3 125.81(3) . 26_455 ?
Br4 Pb1 Cs3 53.97(2) 27 3_565 ?
Br4 Pb1 Cs3 126.03(2) . . ?
Br4 Pb1 Cs3 125.81(3) 26_455 3_565 ?
Br4 Pb1 Cs3 54.19(3) 3_565 . ?
Br4 Pb1 Cs3 54.19(3) 2_665 3_565 ?
Br4 Pb1 Cs3 125.81(3) 2_665 27 ?
Br4 Pb1 Cs3 56.30(2) 25_565 3_565 ?
Br4 Pb1 Cs3 54.19(3) 25_565 26_455 ?
Br4 Pb1 Cs3 123.71(2) . 3_565 ?
Br4 Pb1 Cs3 123.71(2) 2_665 . ?
Br4 Pb1 Cs3 125.81(3) 27 . ?
Br4 Pb1 Cs3 53.97(2) 3_565 27 ?
Br4 Pb1 Cs3 56.30(2) . 27 ?
Br4 Pb1 Cs3 54.19(3) 26_455 27 ?
Br4 Pb1 Cs3 56.29(2) 26_455 . ?
Br4 Pb1 Cs3 123.70(2) 25_565 27 ?
Br4 Pb1 Cs3 126.03(2) 26_455 26_455 ?
Br4 Pb1 Cs3 53.97(2) 2_665 26_455 ?
Br4 Pb1 Cs3 56.30(2) 3_565 26_455 ?
Br4 Pb1 Cs3 123.70(2) 27 26_455 ?
Br4 Pb1 Cs3 53.97(2) 25_565 . ?
Br4 Pb1 Br4 89.69(4) 3_565 2_665 ?
Br4 Pb1 Br4 90.32(4) 27 . ?
Br4 Pb1 Br4 180.0 3_565 27 ?
Br4 Pb1 Br4 90.31(4) 27 2_665 ?
Br4 Pb1 Br4 89.69(4) 2_665 . ?
Br4 Pb1 Br4 180.0 26_455 2_665 ?
Br4 Pb1 Br4 89.69(4) 3_565 . ?
Br4 Pb1 Br4 90.31(4) 3_565 25_565 ?
Br4 Pb1 Br4 90.32(4) 26_455 . ?
Br4 Pb1 Br4 89.68(4) 27 25_565 ?
Br4 Pb1 Br4 180.0 25_565 . ?
Br4 Pb1 Br4 89.68(4) 26_455 25_565 ?
Br4 Pb1 Br4 89.69(4) 27 26_455 ?
Br4 Pb1 Br4 90.31(4) 2_665 25_565 ?
Br4 Pb1 Br4 90.31(4) 3_565 26_455 ?
Br4 Pb1 Cs1 125.49(3) 2_665 25_565 ?
Br4 Pb1 Cs1 54.51(3) . . ?
Br4 Pb1 Cs1 54.51(3) 2_665 . ?
Br4 Pb1 Cs1 54.51(3) 25_565 25_565 ?
Br4 Pb1 Cs1 125.49(3) 26_455 . ?
Br4 Pb1 Cs1 125.49(3) . 25_565 ?
Br4 Pb1 Cs1 125.49(3) 25_565 . ?
Br4 Pb1 Cs1 54.51(3) 3_565 . ?
Br4 Pb1 Cs1 54.51(3) 26_455 25_565 ?
Br4 Pb1 Cs1 125.49(3) 27 . ?
Br4 Pb1 Cs1 125.49(3) 3_565 25_565 ?
Br4 Pb1 Cs1 54.51(3) 27 25_565 ?
Cs1 Pb1 Cs3 108.690(4) . 3_565 ?
Cs1 Pb1 Cs3 108.689(4) 25_565 26_455 ?
Cs1 Pb1 Cs3 108.690(4) . . ?
Cs1 Pb1 Cs3 71.310(4) 25_565 . ?
Cs1 Pb1 Cs3 71.311(4) . 26_455 ?
Cs1 Pb1 Cs3 108.690(4) 25_565 27 ?
Cs1 Pb1 Cs3 71.310(4) . 27 ?
Cs1 Pb1 Cs3 71.310(4) 25_565 3_565 ?
Cs1 Pb1 Cs1 180.0 25_565 . ?
Pb1 Cs3 Pb1 136.54(2) . 4_455 ?
Pb1 Cs3 Cs3 55.121(2) 4_455 33 ?
Pb1 Cs3 Cs3 160.196(12) . 33 ?
Pb1 Cs3 Cs1 111.727(10) 4_455 7_455 ?
Pb1 Cs3 Cs1 111.728(10) . 7_455 ?
Br4 Cs3 Pb1 97.568(19) 18_554 . ?
Br4 Cs3 Pb1 96.36(2) 26_455 4_455 ?
Br4 Cs3 Pb1 125.88(2) 3_565 4_455 ?
Br4 Cs3 Pb1 42.296(19) 26_455 . ?
Br4 Cs3 Pb1 42.526(18) 5_565 4_455 ?
Br4 Cs3 Pb1 153.98(3) 36_455 . ?
Br4 Cs3 Pb1 113.618(17) 18_554 4_455 ?
Br4 Cs3 Pb1 125.88(2) 5_565 . ?
Br4 Cs3 Pb1 42.549(19) 25_565 . ?
Br4 Cs3 Pb1 42.297(19) 34 4_455 ?
Br4 Cs3 Pb1 42.525(18) 3_565 . ?
Br4 Cs3 Pb1 96.36(2) 34 . ?
Br4 Cs3 Pb1 113.618(17) 7_455 . ?
Br4 Cs3 Pb1 42.547(19) 36_455 4_455 ?
Br4 Cs3 Pb1 153.98(3) 25_565 4_455 ?
Br4 Cs3 Pb1 97.569(19) 7_455 4_455 ?
Br4 Cs3 Cs3 135.87(2) 26_455 33 ?
Br4 Cs3 Cs3 118.83(3) 25_565 33 ?
Br4 Cs3 Cs3 151.817(19) 3_565 33 ?
Br4 Cs3 Cs3 47.263(18) 7_455 33 ?
Br4 Cs3 Cs3 47.286(17) 5_565 33 ?
Br4 Cs3 Cs3 97.404(18) 34 33 ?
Br4 Cs3 Cs3 45.55(2) 36_455 33 ?
Br4 Cs3 Cs3 87.82(2) 18_554 33 ?
Br4 Cs3 Br4 70.86(3) 36_455 34 ?
Br4 Cs3 Br4 70.86(3) 25_565 26_455 ?
Br4 Cs3 Br4 65.59(3) 3_565 18_554 ?
Br4 Cs3 Br4 112.86(4) 25_565 5_565 ?
Br4 Cs3 Br4 119.892(13) 18_554 34 ?
Br4 Cs3 Br4 112.86(4) 36_455 3_565 ?
Br4 Cs3 Br4 134.37(2) 36_455 26_455 ?
Br4 Cs3 Br4 72.58(4) 25_565 3_565 ?
Br4 Cs3 Br4 88.65(3) 3_565 34 ?
Br4 Cs3 Br4 156.49(4) 5_565 3_565 ?
Br4 Cs3 Br4 154.73(4) 36_455 25_565 ?
Br4 Cs3 Br4 90.10(2) 36_455 7_455 ?
Br4 Cs3 Br4 119.891(14) 7_455 26_455 ?
Br4 Cs3 Br4 71.57(3) 25_565 7_455 ?
Br4 Cs3 Br4 136.31(4) 18_554 26_455 ?
Br4 Cs3 Br4 134.38(2) 25_565 34 ?
Br4 Cs3 Br4 88.65(3) 5_565 26_455 ?
Br4 Cs3 Br4 71.18(4) 5_565 34 ?
Br4 Cs3 Br4 136.31(4) 7_455 34 ?
Br4 Cs3 Br4 71.18(4) 3_565 26_455 ?
Br4 Cs3 Br4 63.72(3) 26_455 34 ?
Br4 Cs3 Br4 90.09(2) 25_565 18_554 ?
Br4 Cs3 Br4 134.93(2) 5_565 18_554 ?
Br4 Cs3 Br4 65.59(3) 5_565 7_455 ?
Br4 Cs3 Br4 72.58(4) 36_455 5_565 ?
Br4 Cs3 Br4 134.93(2) 3_565 7_455 ?
Br4 Cs3 Br4 71.57(3) 36_455 18_554 ?
Br4 Cs3 Br4 88.05(5) 7_455 18_554 ?
Br4 Cs3 Cs1 148.141(16) 26_455 7_455 ?
Br4 Cs3 Cs1 101.76(2) 3_565 7_455 ?
Br4 Cs3 Cs1 44.03(2) 18_554 7_455 ?
Br4 Cs3 Cs1 148.142(16) 34 7_455 ?
Br4 Cs3 Cs1 77.368(19) 36_455 7_455 ?
Br4 Cs3 Cs1 77.366(19) 25_565 7_455 ?
Br4 Cs3 Cs1 101.76(2) 5_565 7_455 ?
Br4 Cs3 Cs1 44.03(2) 7_455 7_455 ?
Cs1 Cs3 Cs3 60.105(8) 7_455 33 ?
Pb1 Br4 Cs3 83.48(3) . 25_565 ?
Pb1 Br4 Cs3 81.41(2) . 27 ?
Pb1 Br4 Cs3 83.28(4) . 2_665 ?
Pb1 Br4 Cs3 165.18(4) . 13_544 ?
Pb1 Br4 Cs1 81.10(2) . . ?
Cs3 Br4 Cs3 86.80(2) 13_544 27 ?
Cs3 Br4 Cs3 87.22(3) 2_665 27 ?
Cs3 Br4 Cs3 89.08(3) 25_565 2_665 ?
Cs3 Br4 Cs3 164.76(4) 25_565 27 ?
Cs3 Br4 Cs3 108.43(3) 25_565 13_544 ?
Cs3 Br4 Cs3 105.17(3) 2_665 13_544 ?
Cs1 Br4 Cs3 88.82(3) . 27 ?
Cs1 Br4 Cs3 164.30(4) . 2_665 ?
Cs1 Br4 Cs3 89.75(4) . 13_544 ?
Cs1 Br4 Cs3 90.79(3) . 25_565 ?
Pb1 Cs1 Pb1 180.0 . 10_454 ?
Pb1 Cs1 Cs3 55.918(7) . 26_455 ?
Pb1 Cs1 Cs3 90.0 . 15_454 ?
Pb1 Cs1 Cs3 90.0 10_454 13_544 ?
Pb1 Cs1 Cs3 124.081(6) 10_454 26_455 ?
Pb1 Cs1 Cs3 90.0 . 13_544 ?
Pb1 Cs1 Cs3 90.0 . 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 14_664 ?
Pb1 Cs1 Cs3 90.0 10_454 15_454 ?
Cs3 Cs1 Cs3 145.293(7) 13_544 26_455 ?
Cs3 Cs1 Cs3 120.001(1) 15_454 14_664 ?
Cs3 Cs1 Cs3 120.0 14_664 13_544 ?
Cs3 Cs1 Cs3 120.0 15_454 13_544 ?
Cs3 Cs1 Cs3 71.116(9) 14_664 26_455 ?
Cs3 Cs1 Cs3 60.106(7) 15_454 26_455 ?
Br4 Cs1 Pb1 44.38(2) 10_454 10_454 ?
Br4 Cs1 Pb1 44.38(2) 12_554 10_454 ?
Br4 Cs1 Pb1 44.38(2) 2_665 . ?
Br4 Cs1 Pb1 135.62(2) 11_564 . ?
Br4 Cs1 Pb1 135.62(2) 2_665 10_454 ?
Br4 Cs1 Pb1 135.62(2) 10_454 . ?
Br4 Cs1 Pb1 135.62(2) 12_554 . ?
Br4 Cs1 Pb1 44.38(2) . . ?
Br4 Cs1 Pb1 44.38(2) 11_564 10_454 ?
Br4 Cs1 Pb1 135.62(2) . 10_454 ?
Br4 Cs1 Pb1 44.38(2) 3_565 . ?
Br4 Cs1 Pb1 135.62(2) 3_565 10_454 ?
Br4 Cs1 Cs3 104.903(16) 12_554 15_454 ?
Br4 Cs1 Cs3 47.347(18) 3_565 26_455 ?
Br4 Cs1 Cs3 104.906(16) 2_665 15_454 ?
Br4 Cs1 Cs3 100.29(3) . 26_455 ?
Br4 Cs1 Cs3 163.524(19) 12_554 26_455 ?
Br4 Cs1 Cs3 46.22(2) 3_565 15_454 ?
Br4 Cs1 Cs3 104.906(16) 11_564 13_544 ?
Br4 Cs1 Cs3 89.30(2) 10_454 26_455 ?
Br4 Cs1 Cs3 46.22(2) . 13_544 ?
Br4 Cs1 Cs3 104.905(16) 3_565 13_544 ?
Br4 Cs1 Cs3 115.764(18) 2_665 13_544 ?
Br4 Cs1 Cs3 46.22(2) 2_665 14_664 ?
Br4 Cs1 Cs3 115.763(17) 11_564 15_454 ?
Br4 Cs1 Cs3 115.765(17) 12_554 14_664 ?
Br4 Cs1 Cs3 45.369(17) 2_665 26_455 ?
Br4 Cs1 Cs3 46.22(2) 11_564 14_664 ?
Br4 Cs1 Cs3 104.75(2) 11_564 26_455 ?
Br4 Cs1 Cs3 104.905(16) 10_454 14_664 ?
Br4 Cs1 Cs3 46.22(2) 10_454 15_454 ?
Br4 Cs1 Cs3 104.905(16) . 14_664 ?
Br4 Cs1 Cs3 46.22(2) 12_554 13_544 ?
Br4 Cs1 Cs3 115.766(17) 10_454 13_544 ?
Br4 Cs1 Cs3 115.766(17) 3_565 14_664 ?
Br4 Cs1 Cs3 115.765(17) . 15_454 ?
Br4 Cs1 Br4 74.56(3) 11_564 10_454 ?
Br4 Cs1 Br4 150.19(3) 3_565 11_564 ?
Br4 Cs1 Br4 128.47(3) 2_665 10_454 ?
Br4 Cs1 Br4 74.56(3) 3_565 . ?
Br4 Cs1 Br4 74.56(3) 12_554 11_564 ?
Br4 Cs1 Br4 74.56(3) 2_665 . ?
Br4 Cs1 Br4 74.56(3) 3_565 2_665 ?
Br4 Cs1 Br4 92.44(4) 12_554 . ?
Br4 Cs1 Br4 92.44(4) 2_665 11_564 ?
Br4 Cs1 Br4 128.47(3) 11_564 . ?
Br4 Cs1 Br4 92.44(4) 3_565 10_454 ?
Br4 Cs1 Br4 150.19(3) 10_454 . ?
Br4 Cs1 Br4 74.56(3) 12_554 10_454 ?
Br4 Cs1 Br4 128.47(4) 3_565 12_554 ?
Br4 Cs1 Br4 150.19(3) 2_665 12_554 ?


