# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1832863'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

#_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cs4Eu1Br6
_chemical_name_common            Cs4Eu1Br6
_chemical_melting_point          ?
_chemical_formula_moiety         Cs4Eu1Br6
_chemical_formula_sum            'Br6 Cs4 Eu1'
_chemical_formula_weight         1163.03
_audit_creation_date             2017-12-06
_audit_creation_method           'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_cell_length_a                   13.7406(4)
_cell_length_b                   13.7406(4)
_cell_length_c                   17.3413(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     2835.45(13)
_cell_measurement_temperature    250.01(10)
_cell_measurement_reflns_used    4081
_cell_measurement_theta_min      4.1460
_cell_measurement_theta_max      31.9850
_exptl_absorpt_correction_T_min  0.30665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_empirical_full_min 0.635
_exptl_absorpt_empirical_full_max 2.293
_exptl_absorpt_empirical_details 
;D
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      250.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_reflns_number            7902
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.5246
_diffrn_reflns_theta_max         32.5896
_diffrn_measured_fraction_theta_max 0.9383
_diffrn_reflns_theta_full        30.4405
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258232000
_diffrn_orient_matrix_UB_12      -0.0271315000
_diffrn_orient_matrix_UB_13      0.0351005000
_diffrn_orient_matrix_UB_21      0.0038119000
_diffrn_orient_matrix_UB_22      -0.0475852000
_diffrn_orient_matrix_UB_23      -0.0112637000
_diffrn_orient_matrix_UB_31      0.0536040000
_diffrn_orient_matrix_UB_32      0.0235386000
_diffrn_orient_matrix_UB_33      0.0177379000
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M_alt 'R -3 c'
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_cell_setting           TRIGONAL
_space_group_IT_number           167
_space_group_crystal_system      TRIGONAL
_space_group_name_H-M_alt        'R -3 c'

loop_
_symmetry_equiv_pos_as_xyz
# '-x+2/3, -x+y+1/3, -z+5/6'
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -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'
'x-y+2/3, -y+1/3, -z+5/6'
'y+2/3, x+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'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+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'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_formula_units_Z            6

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2958
_exptl_absorpt_coefficient_mu    11.778



_diffrn_radiation_source         'fine-focus sealed tube'
_reflns_number_total             1084
_reflns_number_gt                1002
_reflns_threshold_expression     >2sigma(I)

_computing_structure_solution    'SIR2011 (Burla et al. 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi 2017)'
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+16.6435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1084
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Eu1 Eu 0.0000 0.0000 0.0000 0.01733(8) Uani 1 6 d S . .
Cs1 Cs 0.03875(2) 0.70542(2) 0.0833 0.02798(8) Uani 1 2 d S . .
Cs2 Cs 0.0000 0.0000 -0.2500 0.03699(14) Uani 1 6 d S . .
Br1 Br 0.02775(3) 0.83628(3) -0.101204(19) 0.02696(9) 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
Eu1 Br1 3.0239(3) 21_655 ?
Eu1 Br1 3.0239(3) 19_565 ?
Eu1 Br1 3.0239(3) 3_455 ?
Eu1 Br1 3.0239(3) 20_445 ?
Eu1 Br1 3.0239(3) 1_545 ?
Eu1 Br1 3.0239(3) 2_665 ?
Eu1 Cs2 4.33532(12) . ?
Eu1 Cs2 4.33532(12) 19 ?
Eu1 Cs1 4.57288(17) 2_665 ?
Eu1 Cs1 4.57288(17) 20_445 ?
Eu1 Cs1 4.57288(17) 1_545 ?
Eu1 Cs1 4.57288(17) 3_455 ?
Cs1 Br1 3.7106(3) . ?
Cs1 Br1 3.7106(3) 18_454 ?
Cs1 Br1 3.7128(4) 20_455 ?
Cs1 Br1 3.7128(4) 34_445 ?
Cs1 Br1 3.7294(4) 10_564 ?
Cs1 Br1 3.7295(4) 8_565 ?
Cs1 Br1 3.8499(4) 21_665 ?
Cs1 Br1 3.8500(4) 35_565 ?
Cs1 Eu1 4.57288(17) 1_565 ?
Cs1 Eu1 4.57292(16) 16_554 ?
Cs1 Cs2 5.1127(3) 7_455 ?
Cs1 Cs1 5.21308(16) 20_455 ?
Cs2 Br1 3.5668(3) 2_665 ?
Cs2 Br1 3.5668(3) 5_544 ?
Cs2 Br1 3.5668(3) 6_454 ?
Cs2 Br1 3.5668(3) 1_545 ?
Cs2 Br1 3.5668(3) 4_664 ?
Cs2 Br1 3.5668(3) 3_455 ?
Cs2 Eu1 4.33532(12) 4_554 ?
Cs2 Cs1 5.1126(3) 14_554 ?
Cs2 Cs1 5.1127(3) 13_544 ?
Cs2 Cs1 5.1127(3) 15_444 ?
Cs2 Cs1 5.21307(15) 32_444 ?
Br1 Eu1 3.0239(3) 1_565 ?
Br1 Cs2 3.5668(3) 1_565 ?
Br1 Cs1 3.7128(4) 21_665 ?
Br1 Cs1 3.7295(4) 15_454 ?
Br1 Cs1 3.8499(4) 20_455 ?

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 Eu1 Br1 89.698(9) 21_655 19_565 ?
Br1 Eu1 Br1 180.000(18) 21_655 3_455 ?
Br1 Eu1 Br1 90.302(9) 19_565 3_455 ?
Br1 Eu1 Br1 89.699(9) 21_655 20_445 ?
Br1 Eu1 Br1 89.699(9) 19_565 20_445 ?
Br1 Eu1 Br1 90.302(9) 3_455 20_445 ?
Br1 Eu1 Br1 90.302(9) 21_655 1_545 ?
Br1 Eu1 Br1 180.000(16) 19_565 1_545 ?
Br1 Eu1 Br1 89.698(9) 3_455 1_545 ?
Br1 Eu1 Br1 90.302(9) 20_445 1_545 ?
Br1 Eu1 Br1 90.302(9) 21_655 2_665 ?
Br1 Eu1 Br1 90.302(9) 19_565 2_665 ?
Br1 Eu1 Br1 89.698(9) 3_455 2_665 ?
Br1 Eu1 Br1 180.000(16) 20_445 2_665 ?
Br1 Eu1 Br1 89.698(9) 1_545 2_665 ?
Br1 Eu1 Cs2 125.477(6) 21_655 . ?
Br1 Eu1 Cs2 125.477(6) 19_565 . ?
Br1 Eu1 Cs2 54.523(6) 3_455 . ?
Br1 Eu1 Cs2 125.477(6) 20_445 . ?
Br1 Eu1 Cs2 54.523(6) 1_545 . ?
Br1 Eu1 Cs2 54.523(6) 2_665 . ?
Br1 Eu1 Cs2 54.523(6) 21_655 19 ?
Br1 Eu1 Cs2 54.523(6) 19_565 19 ?
Br1 Eu1 Cs2 125.477(6) 3_455 19 ?
Br1 Eu1 Cs2 54.523(6) 20_445 19 ?
Br1 Eu1 Cs2 125.477(6) 1_545 19 ?
Br1 Eu1 Cs2 125.477(6) 2_665 19 ?
Cs2 Eu1 Cs2 180.0 . 19 ?
Br1 Eu1 Cs1 53.962(7) 21_655 2_665 ?
Br1 Eu1 Cs1 56.577(7) 19_565 2_665 ?
Br1 Eu1 Cs1 126.038(7) 3_455 2_665 ?
Br1 Eu1 Cs1 126.079(7) 20_445 2_665 ?
Br1 Eu1 Cs1 123.423(7) 1_545 2_665 ?
Br1 Eu1 Cs1 53.921(7) 2_665 2_665 ?
Cs2 Eu1 Cs1 108.422(1) . 2_665 ?
Cs2 Eu1 Cs1 71.578(1) 19 2_665 ?
Br1 Eu1 Cs1 126.038(7) 21_655 20_445 ?
Br1 Eu1 Cs1 123.423(7) 19_565 20_445 ?
Br1 Eu1 Cs1 53.962(7) 3_455 20_445 ?
Br1 Eu1 Cs1 53.921(7) 20_445 20_445 ?
Br1 Eu1 Cs1 56.577(7) 1_545 20_445 ?
Br1 Eu1 Cs1 126.079(7) 2_665 20_445 ?
Cs2 Eu1 Cs1 71.578(1) . 20_445 ?
Cs2 Eu1 Cs1 108.422(1) 19 20_445 ?
Cs1 Eu1 Cs1 180.0 2_665 20_445 ?
Br1 Eu1 Cs1 56.577(7) 21_655 1_545 ?
Br1 Eu1 Cs1 126.079(6) 19_565 1_545 ?
Br1 Eu1 Cs1 123.423(7) 3_455 1_545 ?
Br1 Eu1 Cs1 53.962(7) 20_445 1_545 ?
Br1 Eu1 Cs1 53.921(6) 1_545 1_545 ?
Br1 Eu1 Cs1 126.038(7) 2_665 1_545 ?
Cs2 Eu1 Cs1 108.422(1) . 1_545 ?
Cs2 Eu1 Cs1 71.578(1) 19 1_545 ?
Cs1 Eu1 Cs1 110.500(1) 2_665 1_545 ?
Cs1 Eu1 Cs1 69.500(1) 20_445 1_545 ?
Br1 Eu1 Cs1 126.079(6) 21_655 3_455 ?
Br1 Eu1 Cs1 53.962(7) 19_565 3_455 ?
Br1 Eu1 Cs1 53.921(6) 3_455 3_455 ?
Br1 Eu1 Cs1 56.577(7) 20_445 3_455 ?
Br1 Eu1 Cs1 126.038(7) 1_545 3_455 ?
Br1 Eu1 Cs1 123.423(7) 2_665 3_455 ?
Cs2 Eu1 Cs1 108.422(1) . 3_455 ?
Cs2 Eu1 Cs1 71.578(1) 19 3_455 ?
Cs1 Eu1 Cs1 110.500(1) 2_665 3_455 ?
Cs1 Eu1 Cs1 69.500(1) 20_445 3_455 ?
Cs1 Eu1 Cs1 110.500(1) 1_545 3_455 ?
Br1 Cs1 Br1 154.355(14) . 18_454 ?
Br1 Cs1 Br1 70.562(9) . 20_455 ?
Br1 Cs1 Br1 114.482(8) 18_454 20_455 ?
Br1 Cs1 Br1 114.480(8) . 34_445 ?
Br1 Cs1 Br1 70.562(9) 18_454 34_445 ?
Br1 Cs1 Br1 158.811(14) 20_455 34_445 ?
Br1 Cs1 Br1 66.586(9) . 10_564 ?
Br1 Cs1 Br1 135.678(7) 18_454 10_564 ?
Br1 Cs1 Br1 90.729(7) 20_455 10_564 ?
Br1 Cs1 Br1 73.965(9) 34_445 10_564 ?
Br1 Cs1 Br1 135.678(7) . 8_565 ?
Br1 Cs1 Br1 66.587(9) 18_454 8_565 ?
Br1 Cs1 Br1 73.964(9) 20_455 8_565 ?
Br1 Cs1 Br1 90.731(7) 34_445 8_565 ?
Br1 Cs1 Br1 88.456(12) 10_564 8_565 ?
Br1 Cs1 Br1 69.070(9) . 21_665 ?
Br1 Cs1 Br1 88.909(8) 18_454 21_665 ?
Br1 Cs1 Br1 68.634(10) 20_455 21_665 ?
Br1 Cs1 Br1 132.536(7) 34_445 21_665 ?
Br1 Cs1 Br1 135.201(8) 10_564 21_665 ?
Br1 Cs1 Br1 120.354(4) 8_565 21_665 ?
Br1 Cs1 Br1 88.908(8) . 35_565 ?
Br1 Cs1 Br1 69.069(9) 18_454 35_565 ?
Br1 Cs1 Br1 132.537(7) 20_455 35_565 ?
Br1 Cs1 Br1 68.633(10) 34_445 35_565 ?
Br1 Cs1 Br1 120.355(4) 10_564 35_565 ?
Br1 Cs1 Br1 135.202(8) 8_565 35_565 ?
Br1 Cs1 Br1 64.067(10) 21_665 35_565 ?
Br1 Cs1 Eu1 41.196(5) . 1_565 ?
Br1 Cs1 Eu1 125.582(7) 18_454 1_565 ?
Br1 Cs1 Eu1 41.193(5) 20_455 1_565 ?
Br1 Cs1 Eu1 153.359(6) 34_445 1_565 ?
Br1 Cs1 Eu1 97.677(5) 10_564 1_565 ?
Br1 Cs1 Eu1 114.660(6) 8_565 1_565 ?
Br1 Cs1 Eu1 40.961(5) 21_665 1_565 ?
Br1 Cs1 Eu1 95.940(7) 35_565 1_565 ?
Br1 Cs1 Eu1 125.581(7) . 16_554 ?
Br1 Cs1 Eu1 41.195(5) 18_454 16_554 ?
Br1 Cs1 Eu1 153.360(6) 20_455 16_554 ?
Br1 Cs1 Eu1 41.192(5) 34_445 16_554 ?
Br1 Cs1 Eu1 114.661(6) 10_564 16_554 ?
Br1 Cs1 Eu1 97.678(5) 8_565 16_554 ?
Br1 Cs1 Eu1 95.940(7) 21_665 16_554 ?
Br1 Cs1 Eu1 40.961(5) 35_565 16_554 ?
Eu1 Cs1 Eu1 134.793(7) 1_565 16_554 ?
Br1 Cs1 Cs2 102.823(7) . 7_455 ?
Br1 Cs1 Cs2 102.823(7) 18_454 7_455 ?
Br1 Cs1 Cs2 79.405(7) 20_455 7_455 ?
Br1 Cs1 Cs2 79.406(7) 34_445 7_455 ?
Br1 Cs1 Cs2 44.228(6) 10_564 7_455 ?
Br1 Cs1 Cs2 44.228(6) 8_565 7_455 ?
Br1 Cs1 Cs2 147.966(5) 21_665 7_455 ?
Br1 Cs1 Cs2 147.967(5) 35_565 7_455 ?
Eu1 Cs1 Cs2 112.603(3) 1_565 7_455 ?
Eu1 Cs1 Cs2 112.604(3) 16_554 7_455 ?
Br1 Cs1 Cs1 47.528(6) . 20_455 ?
Br1 Cs1 Cs1 153.239(6) 18_454 20_455 ?
Br1 Cs1 Cs1 45.375(5) 20_455 20_455 ?
Br1 Cs1 Cs1 121.476(8) 34_445 20_455 ?
Br1 Cs1 Cs1 47.512(6) 10_564 20_455 ?
Br1 Cs1 Cs1 88.433(6) 8_565 20_455 ?
Br1 Cs1 Cs1 96.189(5) 21_665 20_455 ?
Br1 Cs1 Cs1 136.353(5) 35_565 20_455 ?
Eu1 Cs1 Cs1 55.2 1_565 20_455 ?
Eu1 Cs1 Cs1 161.253(4) 16_554 20_455 ?
Cs2 Cs1 Cs1 60.635(3) 7_455 20_455 ?
Br1 Cs2 Br1 149.635(11) 2_665 5_544 ?
Br1 Cs2 Br1 130.044(11) 2_665 6_454 ?
Br1 Cs2 Br1 73.440(8) 5_544 6_454 ?
Br1 Cs2 Br1 73.440(8) 2_665 1_545 ?
Br1 Cs2 Br1 93.661(10) 5_544 1_545 ?
Br1 Cs2 Br1 149.635(11) 6_454 1_545 ?
Br1 Cs2 Br1 93.661(10) 2_665 4_664 ?
Br1 Cs2 Br1 73.440(8) 5_544 4_664 ?
Br1 Cs2 Br1 73.440(8) 6_454 4_664 ?
Br1 Cs2 Br1 130.044(11) 1_545 4_664 ?
Br1 Cs2 Br1 73.440(8) 2_665 3_455 ?
Br1 Cs2 Br1 130.044(11) 5_544 3_455 ?
Br1 Cs2 Br1 93.661(10) 6_454 3_455 ?
Br1 Cs2 Br1 73.440(8) 1_545 3_455 ?
Br1 Cs2 Br1 149.635(11) 4_664 3_455 ?
Br1 Cs2 Eu1 136.338(5) 2_665 4_554 ?
Br1 Cs2 Eu1 43.662(5) 5_544 4_554 ?
Br1 Cs2 Eu1 43.662(5) 6_454 4_554 ?
Br1 Cs2 Eu1 136.338(5) 1_545 4_554 ?
Br1 Cs2 Eu1 43.662(5) 4_664 4_554 ?
Br1 Cs2 Eu1 136.338(5) 3_455 4_554 ?
Br1 Cs2 Eu1 43.662(5) 2_665 . ?
Br1 Cs2 Eu1 136.338(5) 5_544 . ?
Br1 Cs2 Eu1 136.338(5) 6_454 . ?
Br1 Cs2 Eu1 43.662(5) 1_545 . ?
Br1 Cs2 Eu1 136.338(5) 4_664 . ?
Br1 Cs2 Eu1 43.662(5) 3_455 . ?
Eu1 Cs2 Eu1 180.0 4_554 . ?
Br1 Cs2 Cs1 105.183(5) 2_665 14_554 ?
Br1 Cs2 Cs1 105.182(5) 5_544 14_554 ?
Br1 Cs2 Cs1 46.830(5) 6_454 14_554 ?
Br1 Cs2 Cs1 114.978(6) 1_545 14_554 ?
Br1 Cs2 Cs1 114.978(6) 4_664 14_554 ?
Br1 Cs2 Cs1 46.831(5) 3_455 14_554 ?
Eu1 Cs2 Cs1 90.0 4_554 14_554 ?
Eu1 Cs2 Cs1 90.0 . 14_554 ?
Br1 Cs2 Cs1 46.831(5) 2_665 13_544 ?
Br1 Cs2 Cs1 114.977(6) 5_544 13_544 ?
Br1 Cs2 Cs1 105.182(5) 6_454 13_544 ?
Br1 Cs2 Cs1 105.182(5) 1_545 13_544 ?
Br1 Cs2 Cs1 46.830(5) 4_664 13_544 ?
Br1 Cs2 Cs1 114.979(6) 3_455 13_544 ?
Eu1 Cs2 Cs1 90.0 4_554 13_544 ?
Eu1 Cs2 Cs1 90.0 . 13_544 ?
Cs1 Cs2 Cs1 120.0 14_554 13_544 ?
Br1 Cs2 Cs1 114.978(6) 2_665 15_444 ?
Br1 Cs2 Cs1 46.830(5) 5_544 15_444 ?
Br1 Cs2 Cs1 114.978(6) 6_454 15_444 ?
Br1 Cs2 Cs1 46.831(5) 1_545 15_444 ?
Br1 Cs2 Cs1 105.182(5) 4_664 15_444 ?
Br1 Cs2 Cs1 105.183(5) 3_455 15_444 ?
Eu1 Cs2 Cs1 90.0 4_554 15_444 ?
Eu1 Cs2 Cs1 90.0 . 15_444 ?
Cs1 Cs2 Cs1 120.0 14_554 15_444 ?
Cs1 Cs2 Cs1 120.0 13_544 15_444 ?
Br1 Cs2 Cs1 90.191(6) 2_665 32_444 ?
Br1 Cs2 Cs1 99.977(5) 5_544 32_444 ?
Br1 Cs2 Cs1 45.396(6) 6_454 32_444 ?
Br1 Cs2 Cs1 163.547(5) 1_545 32_444 ?
Br1 Cs2 Cs1 47.599(6) 4_664 32_444 ?
Br1 Cs2 Cs1 103.939(6) 3_455 32_444 ?
Eu1 Cs2 Cs1 56.329(1) 4_554 32_444 ?
Eu1 Cs2 Cs1 123.671(1) . 32_444 ?
Cs1 Cs2 Cs1 70.297(3) 14_554 32_444 ?
Cs1 Cs2 Cs1 60.635(3) 13_544 32_444 ?
Cs1 Cs2 Cs1 145.844(2) 15_444 32_444 ?
Eu1 Br1 Cs2 81.816(8) 1_565 1_565 ?
Eu1 Br1 Cs1 84.883(8) 1_565 . ?
Cs2 Br1 Cs1 166.567(10) 1_565 . ?
Eu1 Br1 Cs1 84.845(8) 1_565 21_665 ?
Cs2 Br1 Cs1 91.449(8) 1_565 21_665 ?
Cs1 Br1 Cs1 89.216(8) . 21_665 ?
Eu1 Br1 Cs1 165.964(12) 1_565 15_454 ?
Cs2 Br1 Cs1 88.942(8) 1_565 15_454 ?
Cs1 Br1 Cs1 103.767(8) . 15_454 ?
Cs1 Br1 Cs1 106.035(9) 21_665 15_454 ?
Eu1 Br1 Cs1 82.461(8) 1_565 20_455 ?
Cs2 Br1 Cs1 89.233(8) 1_565 20_455 ?
Cs1 Br1 Cs1 87.162(7) . 20_455 ?
Cs1 Br1 Cs1 167.059(10) 21_665 20_455 ?
Cs1 Br1 Cs1 86.897(7) 15_454 20_455 ?



_refine_diff_density_max         0.948
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.221

####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1832864'
_audit_update_record             
;
2018-03-23 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;
_audit_creation_date             2017-12-08
_audit_creation_method           'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_cell_length_a                   14.5994(2)
_cell_length_b                   14.5994(2)
_cell_length_c                   18.3443(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     3386.14(10)
_cell_measurement_temperature    250.01(10)
_cell_measurement_reflns_used    8785
_cell_measurement_theta_min      3.8740
_cell_measurement_theta_max      31.8570
_exptl_absorpt_correction_T_min  0.25320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.589
_oxdiff_exptl_absorpt_empirical_full_max 2.918
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      250.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_reflns_number            14461
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.4087
_diffrn_reflns_theta_max         31.9966
_diffrn_measured_fraction_theta_max 0.9588
_diffrn_reflns_theta_full        30.4405
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0556293000
_diffrn_orient_matrix_UB_12      0.0308715000
_diffrn_orient_matrix_UB_13      -0.0038761000
_diffrn_orient_matrix_UB_21      0.0057066000
_diffrn_orient_matrix_UB_22      -0.0404430000
_diffrn_orient_matrix_UB_23      0.0170847000
_diffrn_orient_matrix_UB_31      -0.0034616000
_diffrn_orient_matrix_UB_32      -0.0236375000
_diffrn_orient_matrix_UB_33      -0.0344934000
_diffrn_measurement_details      
;

List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00  58.00   0.50   30.00    --  -31.70  45.00 -60.00  358
  2  ω   -121.00  58.00   0.50   30.00    --  -31.70  45.00   0.00  358
  3  ω   -121.00  58.00   0.50   30.00    --  -31.70  19.00 -60.00  358
  4  ω   -121.00  42.00   0.50   30.00    --  -31.70 -45.00-120.00  326
;
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M_alt 'R -3 c'
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_cell_setting           TRIGONAL
_space_group_IT_number           167
_space_group_crystal_system      TRIGONAL
_space_group_name_H-M_alt        'R -3 c'
_reflns_completeness_completeness 99.53
_reflns_completeness_theta       30.44
_reflns_completeness_iscentric   1




_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Cs4Eu1I6
_chemical_melting_point          ?
_chemical_formula_moiety         Cs4Eu1I6
_chemical_formula_sum            'Cs4 Eu1 I6'
_chemical_formula_weight         1445.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -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'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+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'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+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'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'


_cell_formula_units_Z            6


_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3606
_exptl_absorpt_coefficient_mu    17.312




_diffrn_radiation_source         'fine-focus sealed tube'
_reflns_number_total             1061
_reflns_number_gt                1022
_reflns_threshold_expression     >2sigma(I)

_computing_structure_solution    'SIR2011 (Burla et al. 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'VESTA (Momma and Izumi 2017)'
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0320P)²+74.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000133(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1061
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Eu1 Eu 0.0000 0.0000 0.0000 0.02062(16) Uani 1 6 d S . .
Cs2 Cs 0.04371(4) 0.71037(4) 0.0833 0.03349(16) Uani 1 2 d S . .
I2 I 0.03089(3) 0.83596(3) -0.10260(2) 0.03057(15) Uani 1 1 d . . .
Cs1 Cs 0.0000 0.0000 -0.2500 0.0423(3) 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
Eu1 I2 3.2498(4) 21_655 ?
Eu1 I2 3.2498(4) 3_455 ?
Eu1 I2 3.2498(4) 1_545 ?
Eu1 I2 3.2498(4) 19_565 ?
Eu1 I2 3.2498(4) 2_665 ?
Eu1 I2 3.2498(4) 20_445 ?
Eu1 Cs1 4.5861 19 ?
Eu1 Cs1 4.5861 . ?
Eu1 Cs2 4.8292(2) 20_445 ?
Eu1 Cs2 4.8292(2) 2_665 ?
Eu1 Cs2 4.8292(2) 21_655 ?
Eu1 Cs2 4.8292(2) 3_455 ?
Cs2 I2 3.9209(4) 18_454 ?
Cs2 I2 3.9209(4) . ?
Cs2 I2 3.9279(4) 20_455 ?
Cs2 I2 3.9280(4) 34_445 ?
Cs2 I2 3.9727(6) 10_564 ?
Cs2 I2 3.9728(6) 8_565 ?
Cs2 I2 4.0699(7) 21_665 ?
Cs2 I2 4.0700(7) 35_565 ?
Cs2 Eu1 4.8292(2) 1_565 ?
Cs2 Eu1 4.8293(2) 16_554 ?
Cs2 Cs1 5.5046(6) 7_455 ?
Cs2 Cs2 5.5074(2) 27 ?
I2 Eu1 3.2498(4) 1_565 ?
I2 Cs1 3.7856(4) 1_565 ?
I2 Cs2 3.9279(4) 21_665 ?
I2 Cs2 3.9728(6) 15_454 ?
I2 Cs2 4.0699(7) 20_455 ?
Cs1 I2 3.7856(4) 2_665 ?
Cs1 I2 3.7856(4) 5_544 ?
Cs1 I2 3.7856(4) 6_454 ?
Cs1 I2 3.7856(4) 1_545 ?
Cs1 I2 3.7856(4) 4_664 ?
Cs1 I2 3.7856(4) 3_455 ?
Cs1 Eu1 4.5861 4_554 ?
Cs1 Cs2 5.5045(6) 14_554 ?
Cs1 Cs2 5.5046(6) 13_544 ?
Cs1 Cs2 5.5046(6) 15_444 ?
Cs1 Cs2 5.5074(2) 32_444 ?

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
I2 Eu1 I2 180.000(17) 21_655 3_455 ?
I2 Eu1 I2 90.178(10) 21_655 1_545 ?
I2 Eu1 I2 89.822(10) 3_455 1_545 ?
I2 Eu1 I2 89.822(10) 21_655 19_565 ?
I2 Eu1 I2 90.178(10) 3_455 19_565 ?
I2 Eu1 I2 180.000(16) 1_545 19_565 ?
I2 Eu1 I2 90.178(10) 21_655 2_665 ?
I2 Eu1 I2 89.822(10) 3_455 2_665 ?
I2 Eu1 I2 89.822(10) 1_545 2_665 ?
I2 Eu1 I2 90.178(10) 19_565 2_665 ?
I2 Eu1 I2 89.822(10) 21_655 20_445 ?
I2 Eu1 I2 90.178(10) 3_455 20_445 ?
I2 Eu1 I2 90.178(10) 1_545 20_445 ?
I2 Eu1 I2 89.822(10) 19_565 20_445 ?
I2 Eu1 I2 180.000(17) 2_665 20_445 ?
I2 Eu1 Cs1 54.610(7) 21_655 19 ?
I2 Eu1 Cs1 125.390(7) 3_455 19 ?
I2 Eu1 Cs1 125.390(7) 1_545 19 ?
I2 Eu1 Cs1 54.610(7) 19_565 19 ?
I2 Eu1 Cs1 125.390(7) 2_665 19 ?
I2 Eu1 Cs1 54.610(7) 20_445 19 ?
I2 Eu1 Cs1 125.390(7) 21_655 . ?
I2 Eu1 Cs1 54.610(7) 3_455 . ?
I2 Eu1 Cs1 54.610(7) 1_545 . ?
I2 Eu1 Cs1 125.390(7) 19_565 . ?
I2 Eu1 Cs1 54.610(7) 2_665 . ?
I2 Eu1 Cs1 125.390(7) 20_445 . ?
Cs1 Eu1 Cs1 180.0 19 . ?
I2 Eu1 Cs2 126.011(9) 21_655 20_445 ?
I2 Eu1 Cs2 53.989(9) 3_455 20_445 ?
I2 Eu1 Cs2 56.513(10) 1_545 20_445 ?
I2 Eu1 Cs2 123.487(10) 19_565 20_445 ?
I2 Eu1 Cs2 126.135(7) 2_665 20_445 ?
I2 Eu1 Cs2 53.865(7) 20_445 20_445 ?
Cs1 Eu1 Cs2 108.454(1) 19 20_445 ?
Cs1 Eu1 Cs2 71.546(1) . 20_445 ?
I2 Eu1 Cs2 53.989(9) 21_655 2_665 ?
I2 Eu1 Cs2 126.011(9) 3_455 2_665 ?
I2 Eu1 Cs2 123.487(10) 1_545 2_665 ?
I2 Eu1 Cs2 56.513(10) 19_565 2_665 ?
I2 Eu1 Cs2 53.865(7) 2_665 2_665 ?
I2 Eu1 Cs2 126.135(7) 20_445 2_665 ?
Cs1 Eu1 Cs2 71.546(1) 19 2_665 ?
Cs1 Eu1 Cs2 108.454(1) . 2_665 ?
Cs2 Eu1 Cs2 180.0 20_445 2_665 ?
I2 Eu1 Cs2 53.865(7) 21_655 21_655 ?
I2 Eu1 Cs2 126.135(7) 3_455 21_655 ?
I2 Eu1 Cs2 53.990(9) 1_545 21_655 ?
I2 Eu1 Cs2 126.011(9) 19_565 21_655 ?
I2 Eu1 Cs2 56.513(10) 2_665 21_655 ?
I2 Eu1 Cs2 123.487(10) 20_445 21_655 ?
Cs1 Eu1 Cs2 108.454(1) 19 21_655 ?
Cs1 Eu1 Cs2 71.546(1) . 21_655 ?
Cs2 Eu1 Cs2 110.469(1) 20_445 21_655 ?
Cs2 Eu1 Cs2 69.531(1) 2_665 21_655 ?
I2 Eu1 Cs2 126.135(7) 21_655 3_455 ?
I2 Eu1 Cs2 53.865(7) 3_455 3_455 ?
I2 Eu1 Cs2 126.010(9) 1_545 3_455 ?
I2 Eu1 Cs2 53.989(9) 19_565 3_455 ?
I2 Eu1 Cs2 123.487(10) 2_665 3_455 ?
I2 Eu1 Cs2 56.513(10) 20_445 3_455 ?
Cs1 Eu1 Cs2 71.546(1) 19 3_455 ?
Cs1 Eu1 Cs2 108.454(1) . 3_455 ?
Cs2 Eu1 Cs2 69.531(1) 20_445 3_455 ?
Cs2 Eu1 Cs2 110.469(1) 2_665 3_455 ?
Cs2 Eu1 Cs2 180.0 21_655 3_455 ?
I2 Cs2 I2 155.76(2) 18_454 . ?
I2 Cs2 I2 113.600(9) 18_454 20_455 ?
I2 Cs2 I2 71.813(10) . 20_455 ?
I2 Cs2 I2 71.812(10) 18_454 34_445 ?
I2 Cs2 I2 113.599(9) . 34_445 ?
I2 Cs2 I2 155.74(2) 20_455 34_445 ?
I2 Cs2 I2 134.478(11) 18_454 10_564 ?
I2 Cs2 I2 66.684(11) . 10_564 ?
I2 Cs2 I2 90.252(11) 20_455 10_564 ?
I2 Cs2 I2 71.973(11) 34_445 10_564 ?
I2 Cs2 I2 66.685(11) 18_454 8_565 ?
I2 Cs2 I2 134.478(11) . 8_565 ?
I2 Cs2 I2 71.972(11) 20_455 8_565 ?
I2 Cs2 I2 90.254(11) 34_445 8_565 ?
I2 Cs2 I2 86.897(16) 10_564 8_565 ?
I2 Cs2 I2 88.943(12) 18_454 21_665 ?
I2 Cs2 I2 70.317(12) . 21_665 ?
I2 Cs2 I2 69.998(12) 20_455 21_665 ?
I2 Cs2 I2 134.232(13) 34_445 21_665 ?
I2 Cs2 I2 136.474(9) 10_564 21_665 ?
I2 Cs2 I2 120.228(4) 8_565 21_665 ?
I2 Cs2 I2 70.317(12) 18_454 35_565 ?
I2 Cs2 I2 88.943(12) . 35_565 ?
I2 Cs2 I2 134.233(13) 20_455 35_565 ?
I2 Cs2 I2 69.997(12) 34_445 35_565 ?
I2 Cs2 I2 120.229(4) 10_564 35_565 ?
I2 Cs2 I2 136.474(9) 8_565 35_565 ?
I2 Cs2 I2 64.422(14) 21_665 35_565 ?
I2 Cs2 Eu1 125.932(11) 18_454 1_565 ?
I2 Cs2 Eu1 42.021(6) . 1_565 ?
I2 Cs2 Eu1 42.010(6) 20_455 1_565 ?
I2 Cs2 Eu1 154.056(8) 34_445 1_565 ?
I2 Cs2 Eu1 98.059(6) 10_564 1_565 ?
I2 Cs2 Eu1 113.548(7) 8_565 1_565 ?
I2 Cs2 Eu1 41.755(6) 21_665 1_565 ?
I2 Cs2 Eu1 96.718(12) 35_565 1_565 ?
I2 Cs2 Eu1 42.020(6) 18_454 16_554 ?
I2 Cs2 Eu1 125.931(11) . 16_554 ?
I2 Cs2 Eu1 154.057(8) 20_455 16_554 ?
I2 Cs2 Eu1 42.009(6) 34_445 16_554 ?
I2 Cs2 Eu1 113.549(7) 10_564 16_554 ?
I2 Cs2 Eu1 98.061(6) 8_565 16_554 ?
I2 Cs2 Eu1 96.717(12) 21_665 16_554 ?
I2 Cs2 Eu1 41.755(6) 35_565 16_554 ?
Eu1 Cs2 Eu1 136.356(13) 1_565 16_554 ?
I2 Cs2 Cs1 102.119(10) 18_454 7_455 ?
I2 Cs2 Cs1 102.119(10) . 7_455 ?
I2 Cs2 Cs1 77.871(10) 20_455 7_455 ?
I2 Cs2 Cs1 77.873(10) 34_445 7_455 ?
I2 Cs2 Cs1 43.448(8) 10_564 7_455 ?
I2 Cs2 Cs1 43.448(8) 8_565 7_455 ?
I2 Cs2 Cs1 147.789(7) 21_665 7_455 ?
I2 Cs2 Cs1 147.789(7) 35_565 7_455 ?
Eu1 Cs2 Cs1 111.822(7) 1_565 7_455 ?
Eu1 Cs2 Cs1 111.822(7) 16_554 7_455 ?
I2 Cs2 Cs2 47.565(8) 18_454 27 ?
I2 Cs2 Cs2 152.200(8) . 27 ?
I2 Cs2 Cs2 119.495(13) 20_455 27 ?
I2 Cs2 Cs2 45.386(6) 34_445 27 ?
I2 Cs2 Cs2 87.116(8) 10_564 27 ?
I2 Cs2 Cs2 47.523(8) 8_565 27 ?
I2 Cs2 Cs2 136.410(6) 21_665 27 ?
I2 Cs2 Cs2 96.970(6) 35_565 27 ?
Eu1 Cs2 Cs2 160.347(8) 1_565 27 ?
Eu1 Cs2 Cs2 55.2 16_554 27 ?
Cs1 Cs2 Cs2 60.018(5) 7_455 27 ?
Eu1 I2 Cs1 80.975(8) 1_565 1_565 ?
Eu1 I2 Cs2 84.115(9) 1_565 . ?
Cs1 I2 Cs2 164.980(11) 1_565 . ?
Eu1 I2 Cs2 84.001(11) 1_565 21_665 ?
Cs1 I2 Cs2 91.104(10) 1_565 21_665 ?
Cs2 I2 Cs2 89.126(9) . 21_665 ?
Eu1 I2 Cs2 165.411(14) 1_565 15_454 ?
Cs1 I2 Cs2 90.357(10) 1_565 15_454 ?
Cs2 I2 Cs2 103.847(9) . 15_454 ?
Cs2 I2 Cs2 108.027(11) 21_665 15_454 ?
Eu1 I2 Cs2 81.732(9) 1_565 20_455 ?
Cs1 I2 Cs2 88.953(9) 1_565 20_455 ?
Cs2 I2 Cs2 87.116(9) . 20_455 ?
Cs2 I2 Cs2 165.544(11) 21_665 20_455 ?
Cs2 I2 Cs2 86.428(8) 15_454 20_455 ?
I2 Cs1 I2 150.244(13) 2_665 5_544 ?
I2 Cs1 I2 128.373(12) 2_665 6_454 ?
I2 Cs1 I2 74.614(9) 5_544 6_454 ?
I2 Cs1 I2 74.614(9) 2_665 1_545 ?
I2 Cs1 I2 92.390(11) 5_544 1_545 ?
I2 Cs1 I2 150.244(13) 6_454 1_545 ?
I2 Cs1 I2 92.390(11) 2_665 4_664 ?
I2 Cs1 I2 74.614(9) 5_544 4_664 ?
I2 Cs1 I2 74.614(9) 6_454 4_664 ?
I2 Cs1 I2 128.373(12) 1_545 4_664 ?
I2 Cs1 I2 74.614(9) 2_665 3_455 ?
I2 Cs1 I2 128.373(13) 5_544 3_455 ?
I2 Cs1 I2 92.390(11) 6_454 3_455 ?
I2 Cs1 I2 74.614(9) 1_545 3_455 ?
I2 Cs1 I2 150.244(13) 4_664 3_455 ?
I2 Cs1 Eu1 135.585(6) 2_665 4_554 ?
I2 Cs1 Eu1 44.415(6) 5_544 4_554 ?
I2 Cs1 Eu1 44.415(6) 6_454 4_554 ?
I2 Cs1 Eu1 135.585(6) 1_545 4_554 ?
I2 Cs1 Eu1 44.415(6) 4_664 4_554 ?
I2 Cs1 Eu1 135.585(6) 3_455 4_554 ?
I2 Cs1 Eu1 44.415(6) 2_665 . ?
I2 Cs1 Eu1 135.585(6) 5_544 . ?
I2 Cs1 Eu1 135.585(6) 6_454 . ?
I2 Cs1 Eu1 44.415(6) 1_545 . ?
I2 Cs1 Eu1 135.585(6) 4_664 . ?
I2 Cs1 Eu1 44.415(6) 3_455 . ?
Eu1 Cs1 Eu1 180.0 4_554 . ?
I2 Cs1 Cs2 104.878(6) 2_665 14_554 ?
I2 Cs1 Cs2 104.877(6) 5_544 14_554 ?
I2 Cs1 Cs2 46.195(6) 6_454 14_554 ?
I2 Cs1 Cs2 115.814(6) 1_545 14_554 ?
I2 Cs1 Cs2 115.813(6) 4_664 14_554 ?
I2 Cs1 Cs2 46.196(6) 3_455 14_554 ?
Eu1 Cs1 Cs2 90.0 4_554 14_554 ?
Eu1 Cs1 Cs2 90.0 . 14_554 ?
I2 Cs1 Cs2 46.196(6) 2_665 13_544 ?
I2 Cs1 Cs2 115.813(6) 5_544 13_544 ?
I2 Cs1 Cs2 104.878(6) 6_454 13_544 ?
I2 Cs1 Cs2 104.878(6) 1_545 13_544 ?
I2 Cs1 Cs2 46.195(6) 4_664 13_544 ?
I2 Cs1 Cs2 115.814(6) 3_455 13_544 ?
Eu1 Cs1 Cs2 90.0 4_554 13_544 ?
Eu1 Cs1 Cs2 90.0 . 13_544 ?
Cs2 Cs1 Cs2 120.0 14_554 13_544 ?
I2 Cs1 Cs2 115.814(6) 2_665 15_444 ?
I2 Cs1 Cs2 46.195(6) 5_544 15_444 ?
I2 Cs1 Cs2 115.813(6) 6_454 15_444 ?
I2 Cs1 Cs2 46.196(6) 1_545 15_444 ?
I2 Cs1 Cs2 104.877(6) 4_664 15_444 ?
I2 Cs1 Cs2 104.878(6) 3_455 15_444 ?
Eu1 Cs1 Cs2 90.0 4_554 15_444 ?
Eu1 Cs1 Cs2 90.0 . 15_444 ?
Cs2 Cs1 Cs2 120.0 14_554 15_444 ?
Cs2 Cs1 Cs2 120.0 13_544 15_444 ?
I2 Cs1 Cs2 88.970(6) 2_665 32_444 ?
I2 Cs1 Cs2 100.682(6) 5_544 32_444 ?
I2 Cs1 Cs2 45.485(8) 6_454 32_444 ?
I2 Cs1 Cs2 163.280(7) 1_545 32_444 ?
I2 Cs1 Cs2 47.634(8) 4_664 32_444 ?
I2 Cs1 Cs2 104.469(8) 3_455 32_444 ?
Eu1 Cs1 Cs2 56.279(1) 4_554 32_444 ?
Eu1 Cs1 Cs2 123.721(1) . 32_444 ?
Cs2 Cs1 Cs2 70.977(6) 14_554 32_444 ?
Cs2 Cs1 Cs2 60.018(5) 13_544 32_444 ?
Cs2 Cs1 Cs2 145.657(3) 15_444 32_444 ?




_refine_diff_density_max         1.859
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.222
