# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_BaCu2Se2
_database_code_depnum_ccdc_archive 'CCDC 2332575'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Cu2 Se2'
_chemical_formula_weight         422.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.6070(4)
_cell_length_b                   4.2145(2)
_cell_length_c                   10.7860(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     436.71(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6288
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      30.4

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.424
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    35.016
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4824
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6288
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             749
_reflns_number_gt                644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+0.4648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0058(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         749
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0427
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_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
Ba1 Ba 0.24081(3) 0.250000 0.32277(3) 0.00950(11) Uani 1 2 d S T P . .
Cu1 Cu 0.05601(8) 0.250000 0.60977(7) 0.01707(18) Uani 1 2 d S T P . .
Cu2 Cu 0.07968(8) 0.250000 0.04462(7) 0.01679(18) Uani 1 2 d S T P . .
Se1 Se 0.33948(6) 0.250000 0.03864(5) 0.00797(13) Uani 1 2 d S T P . .
Se2 Se 0.48047(6) 0.250000 0.66988(5) 0.00863(13) 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
Ba1 Se1 3.2078(6) . ?
Ba1 Se1 3.2338(5) 2_565 ?
Ba1 Se1 3.2338(5) 2 ?
Ba1 Cu2 3.3760(8) . ?
Ba1 Se2 3.4083(5) 5_666 ?
Ba1 Se2 3.4083(5) 5_656 ?
Ba1 Se2 3.4174(5) 2_554 ?
Ba1 Se2 3.4174(5) 2_564 ?
Ba1 Cu2 3.5559(8) 6_656 ?
Ba1 Cu1 3.5686(8) . ?
Ba1 Cu1 3.6196(7) 5_556 ?
Ba1 Cu1 3.6196(7) 5_566 ?
Cu1 Se1 2.4570(5) 2_565 ?
Cu1 Se1 2.4570(5) 2 ?
Cu1 Se2 2.4850(9) 6_557 ?
Cu1 Se1 2.6248(9) 6_556 ?
Cu2 Se1 2.4968(9) . ?
Cu2 Se2 2.5022(9) 6_556 ?
Cu2 Se2 2.5690(5) 2_564 ?
Cu2 Se2 2.5690(5) 2_554 ?
Cu2 Cu2 2.7768(10) 5 ?
Cu2 Cu2 2.7768(10) 5_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
Se1 Ba1 Se1 139.322(8) . 2_565 ?
Se1 Ba1 Se1 139.322(8) . 2 ?
Se1 Ba1 Se1 81.331(15) 2_565 2 ?
Se1 Ba1 Cu2 44.481(16) . . ?
Se1 Ba1 Cu2 122.039(13) 2_565 . ?
Se1 Ba1 Cu2 122.039(13) 2 . ?
Se1 Ba1 Se2 77.881(13) . 5_666 ?
Se1 Ba1 Se2 76.572(12) 2_565 5_666 ?
Se1 Ba1 Se2 124.998(16) 2 5_666 ?
Cu2 Ba1 Se2 112.390(15) . 5_666 ?
Se1 Ba1 Se2 77.881(13) . 5_656 ?
Se1 Ba1 Se2 124.997(16) 2_565 5_656 ?
Se1 Ba1 Se2 76.572(12) 2 5_656 ?
Cu2 Ba1 Se2 112.390(15) . 5_656 ?
Se2 Ba1 Se2 76.379(14) 5_666 5_656 ?
Se1 Ba1 Se2 73.910(13) . 2_554 ?
Se1 Ba1 Se2 126.932(16) 2_565 2_554 ?
Se1 Ba1 Se2 78.301(12) 2 2_554 ?
Cu2 Ba1 Se2 44.435(10) . 2_554 ?
Se2 Ba1 Se2 151.783(12) 5_666 2_554 ?
Se2 Ba1 Se2 96.817(6) 5_656 2_554 ?
Se1 Ba1 Se2 73.910(13) . 2_564 ?
Se1 Ba1 Se2 78.301(12) 2_565 2_564 ?
Se1 Ba1 Se2 126.932(16) 2 2_564 ?
Cu2 Ba1 Se2 44.435(10) . 2_564 ?
Se2 Ba1 Se2 96.817(6) 5_666 2_564 ?
Se2 Ba1 Se2 151.783(12) 5_656 2_564 ?
Se2 Ba1 Se2 76.139(13) 2_554 2_564 ?
Se1 Ba1 Cu2 96.532(18) . 6_656 ?
Se1 Ba1 Cu2 85.914(15) 2_565 6_656 ?
Se1 Ba1 Cu2 85.914(15) 2 6_656 ?
Cu2 Ba1 Cu2 141.01(2) . 6_656 ?
Se2 Ba1 Cu2 43.230(9) 5_666 6_656 ?
Se2 Ba1 Cu2 43.230(9) 5_656 6_656 ?
Se2 Ba1 Cu2 139.783(9) 2_554 6_656 ?
Se2 Ba1 Cu2 139.783(9) 2_564 6_656 ?
Se1 Ba1 Cu1 167.35(2) . . ?
Se1 Ba1 Cu1 41.988(8) 2_565 . ?
Se1 Ba1 Cu1 41.988(8) 2 . ?
Cu2 Ba1 Cu1 122.87(2) . . ?
Se2 Ba1 Cu1 111.757(15) 5_666 . ?
Se2 Ba1 Cu1 111.757(15) 5_656 . ?
Se2 Ba1 Cu1 96.264(15) 2_554 . ?
Se2 Ba1 Cu1 96.264(15) 2_564 . ?
Cu2 Ba1 Cu1 96.114(19) 6_656 . ?
Se1 Ba1 Cu1 115.142(16) . 5_556 ?
Se1 Ba1 Cu1 92.676(15) 2_565 5_556 ?
Se1 Ba1 Cu1 44.598(15) 2 5_556 ?
Cu2 Ba1 Cu1 79.479(17) . 5_556 ?
Se2 Ba1 Cu1 166.955(18) 5_666 5_556 ?
Se2 Ba1 Cu1 104.733(10) 5_656 5_556 ?
Se2 Ba1 Cu1 41.232(15) 2_554 5_556 ?
Se2 Ba1 Cu1 88.047(14) 2_564 5_556 ?
Cu2 Ba1 Cu1 129.821(15) 6_656 5_556 ?
Cu1 Ba1 Cu1 55.506(18) . 5_556 ?
Se1 Ba1 Cu1 115.142(16) . 5_566 ?
Se1 Ba1 Cu1 44.598(15) 2_565 5_566 ?
Se1 Ba1 Cu1 92.676(15) 2 5_566 ?
Cu2 Ba1 Cu1 79.479(17) . 5_566 ?
Se2 Ba1 Cu1 104.733(10) 5_666 5_566 ?
Se2 Ba1 Cu1 166.955(18) 5_656 5_566 ?
Se2 Ba1 Cu1 88.047(14) 2_554 5_566 ?
Se2 Ba1 Cu1 41.232(15) 2_564 5_566 ?
Cu2 Ba1 Cu1 129.821(15) 6_656 5_566 ?
Cu1 Ba1 Cu1 55.506(18) . 5_566 ?
Cu1 Ba1 Cu1 71.208(15) 5_556 5_566 ?
Se1 Cu1 Se1 118.11(4) 2_565 2 ?
Se1 Cu1 Se2 114.71(2) 2_565 6_557 ?
Se1 Cu1 Se2 114.71(2) 2 6_557 ?
Se1 Cu1 Se1 97.67(2) 2_565 6_556 ?
Se1 Cu1 Se1 97.67(2) 2 6_556 ?
Se2 Cu1 Se1 110.60(3) 6_557 6_556 ?
Se1 Cu1 Ba1 61.697(19) 2_565 . ?
Se1 Cu1 Ba1 61.697(19) 2 . ?
Se2 Cu1 Ba1 167.15(3) 6_557 . ?
Se1 Cu1 Ba1 82.25(2) 6_556 . ?
Se1 Cu1 Ba1 152.13(3) 2_565 5_556 ?
Se1 Cu1 Ba1 83.418(15) 2 5_556 ?
Se2 Cu1 Ba1 65.016(18) 6_557 5_556 ?
Se1 Cu1 Ba1 59.886(16) 6_556 5_556 ?
Ba1 Cu1 Ba1 124.495(18) . 5_556 ?
Se1 Cu1 Ba1 83.418(15) 2_565 5_566 ?
Se1 Cu1 Ba1 152.13(3) 2 5_566 ?
Se2 Cu1 Ba1 65.016(18) 6_557 5_566 ?
Se1 Cu1 Ba1 59.886(16) 6_556 5_566 ?
Ba1 Cu1 Ba1 124.495(18) . 5_566 ?
Ba1 Cu1 Ba1 71.209(15) 5_556 5_566 ?
Se1 Cu1 Ba1 59.124(18) 2_565 2_565 ?
Se1 Cu1 Ba1 118.00(3) 2 2_565 ?
Se2 Cu1 Ba1 63.745(18) 6_557 2_565 ?
Se1 Cu1 Ba1 143.274(11) 6_556 2_565 ?
Ba1 Cu1 Ba1 106.129(17) . 2_565 ?
Ba1 Cu1 Ba1 128.76(2) 5_556 2_565 ?
Ba1 Cu1 Ba1 87.649(10) 5_566 2_565 ?
Se1 Cu1 Ba1 118.00(3) 2_565 2 ?
Se1 Cu1 Ba1 59.124(18) 2 2 ?
Se2 Cu1 Ba1 63.745(18) 6_557 2 ?
Se1 Cu1 Ba1 143.274(11) 6_556 2 ?
Ba1 Cu1 Ba1 106.129(17) . 2 ?
Ba1 Cu1 Ba1 87.649(10) 5_556 2 ?
Ba1 Cu1 Ba1 128.76(2) 5_566 2 ?
Ba1 Cu1 Ba1 69.908(15) 2_565 2 ?
Se1 Cu2 Se2 110.91(3) . 6_556 ?
Se1 Cu2 Se2 103.79(2) . 2_564 ?
Se2 Cu2 Se2 113.62(2) 6_556 2_564 ?
Se1 Cu2 Se2 103.79(2) . 2_554 ?
Se2 Cu2 Se2 113.62(2) 6_556 2_554 ?
Se2 Cu2 Se2 110.22(3) 2_564 2_554 ?
Se1 Cu2 Cu2 122.83(3) . 5 ?
Se2 Cu2 Cu2 57.96(3) 6_556 5 ?
Se2 Cu2 Cu2 132.90(5) 2_564 5 ?
Se2 Cu2 Cu2 55.655(19) 2_554 5 ?
Se1 Cu2 Cu2 122.83(3) . 5_565 ?
Se2 Cu2 Cu2 57.96(3) 6_556 5_565 ?
Se2 Cu2 Cu2 55.655(19) 2_564 5_565 ?
Se2 Cu2 Cu2 132.90(5) 2_554 5_565 ?
Cu2 Cu2 Cu2 98.73(5) 5 5_565 ?
Se1 Cu2 Ba1 64.19(2) . . ?
Se2 Cu2 Ba1 175.10(3) 6_556 . ?
Se2 Cu2 Ba1 68.638(19) 2_564 . ?
Se2 Cu2 Ba1 68.639(19) 2_554 . ?
Cu2 Cu2 Ba1 124.11(3) 5 . ?
Cu2 Cu2 Ba1 124.11(3) 5_565 . ?
Se1 Cu2 Ba1 157.76(3) . 6_556 ?
Se2 Cu2 Ba1 91.33(2) 6_556 6_556 ?
Se2 Cu2 Ba1 65.324(19) 2_564 6_556 ?
Se2 Cu2 Ba1 65.324(19) 2_554 6_556 ?
Cu2 Cu2 Ba1 68.57(3) 5 6_556 ?
Cu2 Cu2 Ba1 68.57(3) 5_565 6_556 ?
Ba1 Cu2 Ba1 93.572(18) . 6_556 ?
Se1 Cu2 Ba1 60.487(17) . 2_554 ?
Se2 Cu2 Ba1 64.587(17) 6_556 2_554 ?
Se2 Cu2 Ba1 158.59(2) 2_564 2_554 ?
Se2 Cu2 Ba1 88.703(13) 2_554 2_554 ?
Cu2 Cu2 Ba1 65.94(2) 5 2_554 ?
Cu2 Cu2 Ba1 118.34(4) 5_565 2_554 ?
Ba1 Cu2 Ba1 111.621(18) . 2_554 ?
Ba1 Cu2 Ba1 134.516(15) 6_556 2_554 ?
Se1 Cu2 Ba1 60.487(17) . 2_564 ?
Se2 Cu2 Ba1 64.587(17) 6_556 2_564 ?
Se2 Cu2 Ba1 88.703(13) 2_564 2_564 ?
Se2 Cu2 Ba1 158.59(2) 2_554 2_564 ?
Cu2 Cu2 Ba1 118.34(4) 5 2_564 ?
Cu2 Cu2 Ba1 65.94(2) 5_565 2_564 ?
Ba1 Cu2 Ba1 111.621(18) . 2_564 ?
Ba1 Cu2 Ba1 134.516(15) 6_556 2_564 ?
Ba1 Cu2 Ba1 71.085(15) 2_554 2_564 ?
Cu1 Se1 Cu1 118.10(4) 2_564 2_554 ?
Cu1 Se1 Cu2 113.60(2) 2_564 . ?
Cu1 Se1 Cu2 113.60(2) 2_554 . ?
Cu1 Se1 Cu1 82.33(2) 2_564 6_656 ?
Cu1 Se1 Cu1 82.33(2) 2_554 6_656 ?
Cu2 Se1 Cu1 143.90(3) . 6_656 ?
Cu1 Se1 Ba1 79.77(2) 2_564 . ?
Cu1 Se1 Ba1 79.77(2) 2_554 . ?
Cu2 Se1 Ba1 71.33(2) . . ?
Cu1 Se1 Ba1 144.77(3) 6_656 . ?
Cu1 Se1 Ba1 151.78(3) 2_564 2_554 ?
Cu1 Se1 Ba1 76.316(17) 2_554 2_554 ?
Cu2 Se1 Ba1 77.299(18) . 2_554 ?
Cu1 Se1 Ba1 75.516(17) 6_656 2_554 ?
Ba1 Se1 Ba1 128.127(12) . 2_554 ?
Cu1 Se1 Ba1 76.316(17) 2_564 2_564 ?
Cu1 Se1 Ba1 151.78(3) 2_554 2_564 ?
Cu2 Se1 Ba1 77.299(18) . 2_564 ?
Cu1 Se1 Ba1 75.516(17) 6_656 2_564 ?
Ba1 Se1 Ba1 128.127(12) . 2_564 ?
Ba1 Se1 Ba1 81.330(15) 2_554 2_564 ?
Cu1 Se2 Cu2 140.63(3) 6_657 6_656 ?
Cu1 Se2 Cu2 124.658(17) 6_657 2 ?
Cu2 Se2 Cu2 66.38(2) 6_656 2 ?
Cu1 Se2 Cu2 124.658(17) 6_657 2_565 ?
Cu2 Se2 Cu2 66.38(2) 6_656 2_565 ?
Cu2 Se2 Cu2 110.22(3) 2 2_565 ?
Cu1 Se2 Ba1 75.421(19) 6_657 5_666 ?
Cu2 Se2 Ba1 73.877(18) 6_656 5_666 ?
Cu2 Se2 Ba1 134.11(3) 2 5_666 ?
Cu2 Se2 Ba1 71.446(18) 2_565 5_666 ?
Cu1 Se2 Ba1 75.421(19) 6_657 5_656 ?
Cu2 Se2 Ba1 73.877(18) 6_656 5_656 ?
Cu2 Se2 Ba1 71.446(18) 2 5_656 ?
Cu2 Se2 Ba1 134.11(3) 2_565 5_656 ?
Ba1 Se2 Ba1 76.379(14) 5_666 5_656 ?
Cu1 Se2 Ba1 73.751(18) 6_657 2 ?
Cu2 Se2 Ba1 133.085(15) 6_656 2 ?
Cu2 Se2 Ba1 66.925(18) 2 2 ?
Cu2 Se2 Ba1 128.29(3) 2_565 2 ?
Ba1 Se2 Ba1 149.171(17) 5_666 2 ?
Ba1 Se2 Ba1 95.522(6) 5_656 2 ?
Cu1 Se2 Ba1 73.751(18) 6_657 2_565 ?
Cu2 Se2 Ba1 133.085(15) 6_656 2_565 ?
Cu2 Se2 Ba1 128.29(3) 2 2_565 ?
Cu2 Se2 Ba1 66.925(18) 2_565 2_565 ?
Ba1 Se2 Ba1 95.522(6) 5_666 2_565 ?
Ba1 Se2 Ba1 149.171(17) 5_656 2_565 ?
Ba1 Se2 Ba1 76.140(13) 2 2_565 ?

_refine_diff_density_max         1.201
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.266



####################################################################### 
# 
# 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_BaCuAgSe4
_database_code_depnum_ccdc_archive 'CCDC 2332576'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.79 Ba Cu1.21 Se2'
_chemical_formula_weight         457.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.9039(10)
_cell_length_b                   4.2836(4)
_cell_length_c                   11.0348(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     468.14(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7051
_cell_measurement_theta_min      3.7
_cell_measurement_theta_max      30.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.492
_exptl_crystal_F_000             785
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    32.380
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3561
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7051
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             804
_reflns_number_gt                696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.9658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00176(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         804
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0413
_refine_ls_wR_factor_gt          0.0398
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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_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
Ba1 Ba 0.24288(3) 0.250000 0.31816(3) 0.01287(10) Uani 1 2 d S T P . .
Ag1 Ag 0.05835(7) 0.250000 0.60222(6) 0.0227(2) Uani 0.233(5) 2 d S T P . .
Cu1 Cu 0.05835(7) 0.250000 0.60222(6) 0.0227(2) Uani 0.767(5) 2 d S T P . .
Ag2 Ag 0.07686(5) 0.250000 0.04590(5) 0.02072(19) Uani 0.562(5) 2 d S T P . .
Cu2 Cu 0.07686(5) 0.250000 0.04590(5) 0.02072(19) Uani 0.438(5) 2 d S T P . .
Se1 Se 0.33630(6) 0.250000 0.03318(5) 0.01647(15) Uani 1 2 d S T P . .
Se2 Se 0.48372(6) 0.250000 0.68034(5) 0.01753(15) 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
Ba1 Se1 3.2779(7) . ?
Ba1 Se1 3.2912(6) 2_565 ?
Ba1 Se1 3.2912(6) 2 ?
Ba1 Ag2 3.4249(7) . ?
Ba1 Se2 3.4525(6) 5_666 ?
Ba1 Se2 3.4525(6) 5_656 ?
Ba1 Se2 3.4549(6) 2_554 ?
Ba1 Se2 3.4549(5) 2_564 ?
Ba1 Ag1 3.6284(8) . ?
Ba1 Ag2 3.6319(7) 6_656 ?
Ag1 Se1 2.5013(5) 2_565 ?
Ag1 Se1 2.5013(5) 2 ?
Ag1 Se2 2.5106(9) 6_557 ?
Ag1 Se1 2.6588(9) 6_556 ?
Ag1 Ag1 3.3185(11) 5_556 ?
Ag1 Ag1 3.3185(11) 5_566 ?
Ag2 Se1 2.5732(8) . ?
Ag2 Se2 2.6615(8) 6_556 ?
Ag2 Se2 2.6736(5) 2_564 ?
Ag2 Se2 2.6736(5) 2_554 ?
Ag2 Ag2 2.8162(7) 5 ?
Ag2 Ag2 2.8162(7) 5_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
Se1 Ba1 Se1 139.365(9) . 2_565 ?
Se1 Ba1 Se1 139.365(9) . 2 ?
Se1 Ba1 Se1 81.198(17) 2_565 2 ?
Se1 Ba1 Ag2 45.085(15) . . ?
Se1 Ba1 Ag2 121.201(14) 2_565 . ?
Se1 Ba1 Ag2 121.201(13) 2 . ?
Se1 Ba1 Se2 77.480(14) . 5_666 ?
Se1 Ba1 Se2 77.274(13) 2_565 5_666 ?
Se1 Ba1 Se2 125.953(16) 2 5_666 ?
Ag2 Ba1 Se2 112.378(14) . 5_666 ?
Se1 Ba1 Se2 77.480(14) . 5_656 ?
Se1 Ba1 Se2 125.953(16) 2_565 5_656 ?
Se1 Ba1 Se2 77.274(13) 2 5_656 ?
Ag2 Ba1 Se2 112.378(14) . 5_656 ?
Se2 Ba1 Se2 76.686(16) 5_666 5_656 ?
Se1 Ba1 Se2 76.176(15) . 2_554 ?
Se1 Ba1 Se2 124.472(17) 2_565 2_554 ?
Se1 Ba1 Se2 76.064(14) 2 2_554 ?
Ag2 Ba1 Se2 45.735(10) . 2_554 ?
Se2 Ba1 Se2 153.655(12) 5_666 2_554 ?
Se2 Ba1 Se2 97.295(9) 5_656 2_554 ?
Se1 Ba1 Se2 76.176(15) . 2_564 ?
Se1 Ba1 Se2 76.064(14) 2_565 2_564 ?
Se1 Ba1 Se2 124.472(17) 2 2_564 ?
Ag2 Ba1 Se2 45.735(10) . 2_564 ?
Se2 Ba1 Se2 97.295(9) 5_666 2_564 ?
Se2 Ba1 Se2 153.655(12) 5_656 2_564 ?
Se2 Ba1 Se2 76.621(15) 2_554 2_564 ?
Se1 Ba1 Ag1 166.150(19) . . ?
Se1 Ba1 Ag1 42.028(10) 2_565 . ?
Se1 Ba1 Ag1 42.028(10) 2 . ?
Ag2 Ba1 Ag1 121.065(19) . . ?
Se2 Ba1 Ag1 113.011(15) 5_666 . ?
Se2 Ba1 Ag1 113.011(15) 5_656 . ?
Se2 Ba1 Ag1 93.043(16) 2_554 . ?
Se2 Ba1 Ag1 93.043(16) 2_564 . ?
Se1 Ba1 Ag2 98.001(17) . 6_656 ?
Se1 Ba1 Ag2 85.367(14) 2_565 6_656 ?
Se1 Ba1 Ag2 85.367(14) 2 6_656 ?
Ag2 Ba1 Ag2 143.086(15) . 6_656 ?
Se2 Ba1 Ag2 44.254(10) 5_666 6_656 ?
Se2 Ba1 Ag2 44.254(11) 5_656 6_656 ?
Se2 Ba1 Ag2 140.658(8) 2_554 6_656 ?
Se2 Ba1 Ag2 140.658(8) 2_564 6_656 ?
Ag1 Ba1 Ag2 95.849(17) . 6_656 ?
Se1 Ag1 Se1 117.80(4) 2_565 2 ?
Se1 Ag1 Se2 114.45(2) 2_565 6_557 ?
Se1 Ag1 Se2 114.45(2) 2 6_557 ?
Se1 Ag1 Se1 100.01(2) 2_565 6_556 ?
Se1 Ag1 Se1 100.01(2) 2 6_556 ?
Se2 Ag1 Se1 107.07(3) 6_557 6_556 ?
Se1 Ag1 Ag1 119.40(4) 2_565 5_556 ?
Se1 Ag1 Ag1 52.091(17) 2 5_556 ?
Se2 Ag1 Ag1 123.17(3) 6_557 5_556 ?
Se1 Ag1 Ag1 47.923(19) 6_556 5_556 ?
Se1 Ag1 Ag1 52.091(17) 2_565 5_566 ?
Se1 Ag1 Ag1 119.40(4) 2 5_566 ?
Se2 Ag1 Ag1 123.17(3) 6_557 5_566 ?
Se1 Ag1 Ag1 47.923(19) 6_556 5_566 ?
Ag1 Ag1 Ag1 80.39(3) 5_556 5_566 ?
Se1 Ag1 Ba1 61.757(19) 2_565 . ?
Se1 Ag1 Ba1 61.757(19) 2 . ?
Se2 Ag1 Ba1 166.88(3) 6_557 . ?
Se1 Ag1 Ba1 86.05(2) 6_556 . ?
Ag1 Ag1 Ba1 65.68(2) 5_556 . ?
Ag1 Ag1 Ba1 65.68(2) 5_566 . ?
Se1 Ag1 Ba1 59.129(18) 2_565 2_565 ?
Se1 Ag1 Ba1 117.54(3) 2 2_565 ?
Se2 Ag1 Ba1 63.162(18) 6_557 2_565 ?
Se1 Ag1 Ba1 142.104(12) 6_556 2_565 ?
Ag1 Ag1 Ba1 168.73(3) 5_556 2_565 ?
Ag1 Ag1 Ba1 104.211(13) 5_566 2_565 ?
Ba1 Ag1 Ba1 106.484(16) . 2_565 ?
Se1 Ag1 Ba1 117.54(3) 2_565 2 ?
Se1 Ag1 Ba1 59.129(18) 2 2 ?
Se2 Ag1 Ba1 63.162(18) 6_557 2 ?
Se1 Ag1 Ba1 142.104(12) 6_556 2 ?
Ag1 Ag1 Ba1 104.211(13) 5_556 2 ?
Ag1 Ag1 Ba1 168.73(3) 5_566 2 ?
Ba1 Ag1 Ba1 106.484(16) . 2 ?
Ba1 Ag1 Ba1 69.440(15) 2_565 2 ?
Se1 Ag1 Ba1 152.39(2) 2_565 5_556 ?
Se1 Ag1 Ba1 85.110(16) 2 5_556 ?
Se2 Ag1 Ba1 62.939(16) 6_557 5_556 ?
Se1 Ag1 Ba1 58.484(16) 6_556 5_556 ?
Ag1 Ag1 Ba1 61.114(18) 5_556 5_556 ?
Ag1 Ag1 Ba1 104.42(3) 5_566 5_556 ?
Ba1 Ag1 Ba1 126.793(16) . 5_556 ?
Ba1 Ag1 Ba1 126.101(19) 2_565 5_556 ?
Ba1 Ag1 Ba1 86.739(11) 2 5_556 ?
Se1 Ag1 Ba1 85.110(16) 2_565 5_566 ?
Se1 Ag1 Ba1 152.39(2) 2 5_566 ?
Se2 Ag1 Ba1 62.939(16) 6_557 5_566 ?
Se1 Ag1 Ba1 58.484(16) 6_556 5_566 ?
Ag1 Ag1 Ba1 104.42(3) 5_556 5_566 ?
Ag1 Ag1 Ba1 61.114(18) 5_566 5_566 ?
Ba1 Ag1 Ba1 126.793(16) . 5_566 ?
Ba1 Ag1 Ba1 86.739(11) 2_565 5_566 ?
Ba1 Ag1 Ba1 126.101(19) 2 5_566 ?
Ba1 Ag1 Ba1 69.108(14) 5_556 5_566 ?
Se1 Ag2 Se2 107.16(3) . 6_556 ?
Se1 Ag2 Se2 104.73(2) . 2_564 ?
Se2 Ag2 Se2 116.278(18) 6_556 2_564 ?
Se1 Ag2 Se2 104.73(2) . 2_554 ?
Se2 Ag2 Se2 116.278(18) 6_556 2_554 ?
Se2 Ag2 Se2 106.47(3) 2_564 2_554 ?
Se1 Ag2 Ag2 121.34(2) . 5 ?
Se2 Ag2 Ag2 58.35(2) 6_556 5 ?
Se2 Ag2 Ag2 133.43(3) 2_564 5 ?
Se2 Ag2 Ag2 57.929(17) 2_554 5 ?
Se1 Ag2 Ag2 121.34(2) . 5_565 ?
Se2 Ag2 Ag2 58.35(2) 6_556 5_565 ?
Se2 Ag2 Ag2 57.929(17) 2_564 5_565 ?
Se2 Ag2 Ag2 133.43(3) 2_554 5_565 ?
Ag2 Ag2 Ag2 99.02(3) 5 5_565 ?
Se1 Ag2 Ba1 64.434(19) . . ?
Se2 Ag2 Ba1 171.59(3) 6_556 . ?
Se2 Ag2 Ba1 67.726(17) 2_564 . ?
Se2 Ag2 Ba1 67.726(17) 2_554 . ?
Ag2 Ag2 Ba1 125.10(2) 5 . ?
Ag2 Ag2 Ba1 125.10(2) 5_565 . ?
Se1 Ag2 Ba1 158.73(2) . 6_556 ?
Se2 Ag2 Ba1 94.12(2) 6_556 6_556 ?
Se2 Ag2 Ba1 64.306(16) 2_564 6_556 ?
Se2 Ag2 Ba1 64.306(16) 2_554 6_556 ?
Ag2 Ag2 Ba1 69.89(2) 5 6_556 ?
Ag2 Ag2 Ba1 69.89(2) 5_565 6_556 ?
Ba1 Ag2 Ba1 94.296(15) . 6_556 ?
Se1 Ag2 Ba1 59.243(15) . 2_554 ?
Se2 Ag2 Ba1 62.410(15) 6_556 2_554 ?
Se2 Ag2 Ba1 159.280(19) 2_564 2_554 ?
Se2 Ag2 Ba1 91.211(14) 2_554 2_554 ?
Ag2 Ag2 Ba1 65.314(19) 5 2_554 ?
Ag2 Ag2 Ba1 116.76(3) 5_565 2_554 ?
Ba1 Ag2 Ba1 111.036(13) . 2_554 ?
Ba1 Ag2 Ba1 135.208(11) 6_556 2_554 ?
Se1 Ag2 Ba1 59.243(15) . 2_564 ?
Se2 Ag2 Ba1 62.410(15) 6_556 2_564 ?
Se2 Ag2 Ba1 91.211(14) 2_564 2_564 ?
Se2 Ag2 Ba1 159.280(19) 2_554 2_564 ?
Ag2 Ag2 Ba1 116.76(3) 5 2_564 ?
Ag2 Ag2 Ba1 65.314(19) 5_565 2_564 ?
Ba1 Ag2 Ba1 111.036(13) . 2_564 ?
Ba1 Ag2 Ba1 135.208(11) 6_556 2_564 ?
Ba1 Ag2 Ba1 69.584(13) 2_554 2_564 ?
Ag1 Se1 Ag1 117.80(4) 2_564 2_554 ?
Ag1 Se1 Ag2 113.57(2) 2_564 . ?
Ag1 Se1 Ag2 113.57(2) 2_554 . ?
Ag1 Se1 Ag1 79.99(2) 2_564 6_656 ?
Ag1 Se1 Ag1 79.99(2) 2_554 6_656 ?
Ag2 Se1 Ag1 148.93(3) . 6_656 ?
Ag1 Se1 Ba1 79.95(2) 2_564 . ?
Ag1 Se1 Ba1 79.95(2) 2_554 . ?
Ag2 Se1 Ba1 70.481(19) . . ?
Ag1 Se1 Ba1 140.59(3) 6_656 . ?
Ag1 Se1 Ba1 151.19(3) 2_564 2_554 ?
Ag1 Se1 Ba1 76.215(17) 2_554 2_554 ?
Ag2 Se1 Ba1 78.544(17) . 2_554 ?
Ag1 Se1 Ba1 77.991(18) 6_656 2_554 ?
Ba1 Se1 Ba1 128.636(13) . 2_554 ?
Ag1 Se1 Ba1 76.215(17) 2_564 2_564 ?
Ag1 Se1 Ba1 151.19(3) 2_554 2_564 ?
Ag2 Se1 Ba1 78.544(17) . 2_564 ?
Ag1 Se1 Ba1 77.991(18) 6_656 2_564 ?
Ba1 Se1 Ba1 128.636(13) . 2_564 ?
Ba1 Se1 Ba1 81.198(17) 2_554 2_564 ?
Ag1 Se2 Ag2 142.60(3) 6_657 6_656 ?
Ag1 Se2 Ag2 126.610(15) 6_657 2 ?
Ag2 Se2 Ag2 63.722(18) 6_656 2 ?
Ag1 Se2 Ag2 126.610(15) 6_657 2_565 ?
Ag2 Se2 Ag2 63.722(18) 6_656 2_565 ?
Ag2 Se2 Ag2 106.47(3) 2 2_565 ?
Ag1 Se2 Ba1 76.381(19) 6_657 5_666 ?
Ag2 Se2 Ba1 74.494(16) 6_656 5_666 ?
Ag2 Se2 Ba1 132.50(2) 2 5_666 ?
Ag2 Se2 Ba1 71.438(14) 2_565 5_666 ?
Ag1 Se2 Ba1 76.381(19) 6_657 5_656 ?
Ag2 Se2 Ba1 74.494(16) 6_656 5_656 ?
Ag2 Se2 Ba1 71.438(14) 2 5_656 ?
Ag2 Se2 Ba1 132.50(2) 2_565 5_656 ?
Ba1 Se2 Ba1 76.687(16) 5_666 5_656 ?
Ag1 Se2 Ba1 76.736(18) 6_657 2 ?
Ag2 Se2 Ba1 129.645(16) 6_656 2 ?
Ag2 Se2 Ba1 66.539(15) 2 2 ?
Ag2 Se2 Ba1 126.52(2) 2_565 2 ?
Ba1 Se2 Ba1 153.12(2) 5_666 2 ?
Ba1 Se2 Ba1 97.052(9) 5_656 2 ?
Ag1 Se2 Ba1 76.736(18) 6_657 2_565 ?
Ag2 Se2 Ba1 129.645(16) 6_656 2_565 ?
Ag2 Se2 Ba1 126.52(2) 2 2_565 ?
Ag2 Se2 Ba1 66.539(15) 2_565 2_565 ?
Ba1 Se2 Ba1 97.052(9) 5_666 2_565 ?
Ba1 Se2 Ba1 153.12(2) 5_656 2_565 ?
Ba1 Se2 Ba1 76.621(15) 2 2_565 ?

_refine_diff_density_max         1.011
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.213



####################################################################### 
# 
# 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_BaCuAgSe1
_database_code_depnum_ccdc_archive 'CCDC 2332579'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.22 Ba Cu1.78 Se2'
_chemical_formula_weight         432.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.697(3)
_cell_length_b                   4.2397(9)
_cell_length_c                   10.866(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     446.71(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5077
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      30.2

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.427
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    34.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4945
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5077
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             761
_reflns_number_gt                644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+0.4901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         761
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0552
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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_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
Ba1 Ba 0.24131(4) 0.250000 0.32150(4) 0.01136(13) Uani 1 2 d S T P . .
Se1 Se 0.33825(7) 0.250000 0.03723(7) 0.01187(17) Uani 1 2 d S T P . .
Se2 Se 0.48130(7) 0.250000 0.67243(7) 0.01312(18) Uani 1 2 d S T P . .
Ag2 Ag 0.07878(9) 0.250000 0.04474(8) 0.0194(3) Uani 0.160(7) 2 d S T P . .
Cu2 Cu 0.07878(9) 0.250000 0.04474(8) 0.0194(3) Uani 0.840(7) 2 d S T P . .
Ag1 Ag 0.05682(9) 0.250000 0.60799(9) 0.0193(3) Uani 0.061(6) 2 d S T P . .
Cu1 Cu 0.05682(9) 0.250000 0.60799(9) 0.0193(3) Uani 0.939(6) 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
Ba1 Se1 3.2286(12) . ?
Ba1 Se1 3.2532(8) 2_565 ?
Ba1 Se1 3.2532(8) 2 ?
Ba1 Ag2 3.3951(12) . ?
Ba1 Se2 3.4255(9) 5_666 ?
Ba1 Se2 3.4255(9) 5_656 ?
Ba1 Se2 3.4318(8) 2_554 ?
Ba1 Se2 3.4318(8) 2_564 ?
Ba1 Ag2 3.5807(12) 6_656 ?
Ba1 Ag1 3.5903(13) . ?
Se1 Ag1 2.4739(7) 2_564 ?
Se1 Ag1 2.4739(7) 2_554 ?
Se1 Ag2 2.5173(12) . ?
Se1 Ag1 2.6424(13) 6_656 ?
Se2 Ag1 2.4958(14) 6_657 ?
Se2 Ag2 2.5419(13) 6_656 ?
Se2 Ag2 2.5996(8) 2 ?
Se2 Ag2 2.5996(8) 2_565 ?
Ag2 Ag2 2.7881(12) 5 ?
Ag2 Ag2 2.7881(12) 5_565 ?
Ag1 Ag1 3.3489(16) 5_556 ?
Ag1 Ag1 3.3489(16) 5_566 ?

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
Se1 Ba1 Se1 139.320(13) . 2_565 ?
Se1 Ba1 Se1 139.320(13) . 2 ?
Se1 Ba1 Se1 81.33(3) 2_565 2 ?
Se1 Ba1 Ag2 44.59(2) . . ?
Se1 Ba1 Ag2 121.88(2) 2_565 . ?
Se1 Ba1 Ag2 121.88(2) 2 . ?
Se1 Ba1 Se2 77.866(18) . 5_666 ?
Se1 Ba1 Se2 76.649(19) 2_565 5_666 ?
Se1 Ba1 Se2 125.14(2) 2 5_666 ?
Ag2 Ba1 Se2 112.43(2) . 5_666 ?
Se1 Ba1 Se2 77.866(18) . 5_656 ?
Se1 Ba1 Se2 125.14(2) 2_565 5_656 ?
Se1 Ba1 Se2 76.649(19) 2 5_656 ?
Ag2 Ba1 Se2 112.43(2) . 5_656 ?
Se2 Ba1 Se2 76.46(2) 5_666 5_656 ?
Se1 Ba1 Se2 74.43(2) . 2_554 ?
Se1 Ba1 Se2 126.40(2) 2_565 2_554 ?
Se1 Ba1 Se2 77.78(2) 2 2_554 ?
Ag2 Ba1 Se2 44.761(15) . 2_554 ?
Se2 Ba1 Se2 152.290(17) 5_666 2_554 ?
Se2 Ba1 Se2 96.936(18) 5_656 2_554 ?
Se1 Ba1 Se2 74.43(2) . 2_564 ?
Se1 Ba1 Se2 77.78(2) 2_565 2_564 ?
Se1 Ba1 Se2 126.40(2) 2 2_564 ?
Ag2 Ba1 Se2 44.761(15) . 2_564 ?
Se2 Ba1 Se2 96.936(18) 5_666 2_564 ?
Se2 Ba1 Se2 152.290(17) 5_656 2_564 ?
Se2 Ba1 Se2 76.30(2) 2_554 2_564 ?
Se1 Ba1 Ag2 97.02(3) . 6_656 ?
Se1 Ba1 Ag2 85.66(2) 2_565 6_656 ?
Se1 Ba1 Ag2 85.66(2) 2 6_656 ?
Ag2 Ba1 Ag2 141.61(2) . 6_656 ?
Se2 Ba1 Ag2 43.490(16) 5_666 6_656 ?
Se2 Ba1 Ag2 43.490(15) 5_656 6_656 ?
Se2 Ba1 Ag2 140.035(13) 2_554 6_656 ?
Se2 Ba1 Ag2 140.035(13) 2_564 6_656 ?
Se1 Ba1 Ag1 167.04(2) . . ?
Se1 Ba1 Ag1 42.023(14) 2_565 . ?
Se1 Ba1 Ag1 42.023(14) 2 . ?
Ag2 Ba1 Ag1 122.45(3) . . ?
Se2 Ba1 Ag1 112.00(2) 5_666 . ?
Se2 Ba1 Ag1 112.00(2) 5_656 . ?
Se2 Ba1 Ag1 95.50(2) 2_554 . ?
Se2 Ba1 Ag1 95.50(2) 2_564 . ?
Ag2 Ba1 Ag1 95.94(3) 6_656 . ?
Ag1 Se1 Ag1 117.94(5) 2_564 2_554 ?
Ag1 Se1 Ag2 113.64(3) 2_564 . ?
Ag1 Se1 Ag2 113.64(3) 2_554 . ?
Ag1 Se1 Ag1 81.70(3) 2_564 6_656 ?
Ag1 Se1 Ag1 81.70(3) 2_554 6_656 ?
Ag2 Se1 Ag1 145.19(4) . 6_656 ?
Ag1 Se1 Ba1 79.77(3) 2_564 . ?
Ag1 Se1 Ba1 79.77(3) 2_554 . ?
Ag2 Se1 Ba1 71.22(3) . . ?
Ag1 Se1 Ba1 143.59(3) 6_656 . ?
Ag1 Se1 Ba1 151.62(4) 2_564 2_554 ?
Ag1 Se1 Ba1 76.29(3) 2_554 2_554 ?
Ag2 Se1 Ba1 77.66(2) . 2_554 ?
Ag1 Se1 Ba1 76.11(3) 6_656 2_554 ?
Ba1 Se1 Ba1 128.336(19) . 2_554 ?
Ag1 Se1 Ba1 76.29(3) 2_564 2_564 ?
Ag1 Se1 Ba1 151.62(4) 2_554 2_564 ?
Ag2 Se1 Ba1 77.66(2) . 2_564 ?
Ag1 Se1 Ba1 76.11(3) 6_656 2_564 ?
Ba1 Se1 Ba1 128.336(19) . 2_564 ?
Ba1 Se1 Ba1 81.33(3) 2_554 2_564 ?
Ag1 Se2 Ag2 141.10(4) 6_657 6_656 ?
Ag1 Se2 Ag2 125.17(2) 6_657 2 ?
Ag2 Se2 Ag2 65.67(3) 6_656 2 ?
Ag1 Se2 Ag2 125.17(2) 6_657 2_565 ?
Ag2 Se2 Ag2 65.67(3) 6_656 2_565 ?
Ag2 Se2 Ag2 109.26(5) 2 2_565 ?
Ag1 Se2 Ba1 75.59(2) 6_657 5_666 ?
Ag2 Se2 Ba1 74.09(2) 6_656 5_666 ?
Ag2 Se2 Ba1 133.70(3) 2 5_666 ?
Ag2 Se2 Ba1 71.43(2) 2_565 5_666 ?
Ag1 Se2 Ba1 75.59(2) 6_657 5_656 ?
Ag2 Se2 Ba1 74.09(2) 6_656 5_656 ?
Ag2 Se2 Ba1 71.43(2) 2 5_656 ?
Ag2 Se2 Ba1 133.70(3) 2_565 5_656 ?
Ba1 Se2 Ba1 76.47(2) 5_666 5_656 ?
Ag1 Se2 Ba1 74.54(3) 6_657 2 ?
Ag2 Se2 Ba1 132.23(2) 6_656 2 ?
Ag2 Se2 Ba1 66.87(3) 2 2 ?
Ag2 Se2 Ba1 127.93(3) 2_565 2 ?
Ba1 Se2 Ba1 150.13(3) 5_666 2 ?
Ba1 Se2 Ba1 95.887(18) 5_656 2 ?
Ag1 Se2 Ba1 74.54(3) 6_657 2_565 ?
Ag2 Se2 Ba1 132.23(2) 6_656 2_565 ?
Ag2 Se2 Ba1 127.93(3) 2 2_565 ?
Ag2 Se2 Ba1 66.87(3) 2_565 2_565 ?
Ba1 Se2 Ba1 95.887(19) 5_666 2_565 ?
Ba1 Se2 Ba1 150.13(3) 5_656 2_565 ?
Ba1 Se2 Ba1 76.30(2) 2 2_565 ?
Se1 Ag2 Se2 109.98(4) . 6_556 ?
Se1 Ag2 Se2 103.96(3) . 2_564 ?
Se2 Ag2 Se2 114.33(3) 6_556 2_564 ?
Se1 Ag2 Se2 103.96(3) . 2_554 ?
Se2 Ag2 Se2 114.33(3) 6_556 2_554 ?
Se2 Ag2 Se2 109.26(5) 2_564 2_554 ?
Se1 Ag2 Ag2 122.44(4) . 5 ?
Se2 Ag2 Ag2 58.16(3) 6_556 5 ?
Se2 Ag2 Ag2 133.10(5) 2_564 5 ?
Se2 Ag2 Ag2 56.17(3) 2_554 5 ?
Se1 Ag2 Ag2 122.44(4) . 5_565 ?
Se2 Ag2 Ag2 58.16(3) 6_556 5_565 ?
Se2 Ag2 Ag2 56.17(3) 2_564 5_565 ?
Se2 Ag2 Ag2 133.10(5) 2_554 5_565 ?
Ag2 Ag2 Ag2 98.98(6) 5 5_565 ?
Se1 Ag2 Ba1 64.20(3) . . ?
Se2 Ag2 Ba1 174.17(4) 6_556 . ?
Se2 Ag2 Ba1 68.37(3) 2_564 . ?
Se2 Ag2 Ba1 68.37(3) 2_554 . ?
Ag2 Ag2 Ba1 124.28(3) 5 . ?
Ag2 Ag2 Ba1 124.28(3) 5_565 . ?
Se1 Ag2 Ba1 157.91(4) . 6_556 ?
Se2 Ag2 Ba1 92.11(3) 6_556 6_556 ?
Se2 Ag2 Ba1 65.08(2) 2_564 6_556 ?
Se2 Ag2 Ba1 65.08(2) 2_554 6_556 ?
Ag2 Ag2 Ba1 68.94(4) 5 6_556 ?
Ag2 Ag2 Ba1 68.94(4) 5_565 6_556 ?
Ba1 Ag2 Ba1 93.71(3) . 6_556 ?
Se1 Ag2 Ba1 60.17(2) . 2_554 ?
Se2 Ag2 Ba1 64.06(3) 6_556 2_554 ?
Se2 Ag2 Ba1 158.74(3) 2_564 2_554 ?
Se2 Ag2 Ba1 89.32(2) 2_554 2_554 ?
Ag2 Ag2 Ba1 65.80(3) 5 2_554 ?
Ag2 Ag2 Ba1 118.04(5) 5_565 2_554 ?
Ba1 Ag2 Ba1 111.43(2) . 2_554 ?
Ba1 Ag2 Ba1 134.745(18) 6_556 2_554 ?
Se1 Ag2 Ba1 60.17(2) . 2_564 ?
Se2 Ag2 Ba1 64.06(3) 6_556 2_564 ?
Se2 Ag2 Ba1 89.32(2) 2_564 2_564 ?
Se2 Ag2 Ba1 158.74(3) 2_554 2_564 ?
Ag2 Ag2 Ba1 118.04(5) 5 2_564 ?
Ag2 Ag2 Ba1 65.80(3) 5_565 2_564 ?
Ba1 Ag2 Ba1 111.43(2) . 2_564 ?
Ba1 Ag2 Ba1 134.745(18) 6_556 2_564 ?
Ba1 Ag2 Ba1 70.71(2) 2_554 2_564 ?
Se1 Ag1 Se1 117.94(5) 2_565 2 ?
Se1 Ag1 Se2 114.69(3) 2_565 6_557 ?
Se1 Ag1 Se2 114.70(3) 2 6_557 ?
Se1 Ag1 Se1 98.30(3) 2_565 6_556 ?
Se1 Ag1 Se1 98.30(3) 2 6_556 ?
Se2 Ag1 Se1 109.60(4) 6_557 6_556 ?
Se1 Ag1 Ag1 117.39(5) 2_565 5_556 ?
Se1 Ag1 Ag1 51.33(2) 2 5_556 ?
Se2 Ag1 Ag1 124.98(4) 6_557 5_556 ?
Se1 Ag1 Ag1 46.97(3) 6_556 5_556 ?
Se1 Ag1 Ag1 51.33(2) 2_565 5_566 ?
Se1 Ag1 Ag1 117.39(5) 2 5_566 ?
Se2 Ag1 Ag1 124.98(4) 6_557 5_566 ?
Se1 Ag1 Ag1 46.97(3) 6_556 5_566 ?
Ag1 Ag1 Ag1 78.54(5) 5_556 5_566 ?
Se1 Ag1 Ba1 61.68(3) 2_565 . ?
Se1 Ag1 Ba1 61.68(3) 2 . ?
Se2 Ag1 Ba1 167.18(4) 6_557 . ?
Se1 Ag1 Ba1 83.22(4) 6_556 . ?
Ag1 Ag1 Ba1 63.67(3) 5_556 . ?
Ag1 Ag1 Ba1 63.67(3) 5_566 . ?
Se1 Ag1 Ba1 152.23(3) 2_565 5_556 ?
Se1 Ag1 Ba1 83.90(2) 2 5_556 ?
Se2 Ag1 Ba1 64.46(2) 6_557 5_556 ?
Se1 Ag1 Ba1 59.48(2) 6_556 5_556 ?
Ag1 Ag1 Ba1 61.37(3) 5_556 5_556 ?
Ag1 Ag1 Ba1 104.65(4) 5_566 5_556 ?
Ba1 Ag1 Ba1 125.04(2) . 5_556 ?
Se1 Ag1 Ba1 83.90(2) 2_565 5_566 ?
Se1 Ag1 Ba1 152.23(3) 2 5_566 ?
Se2 Ag1 Ba1 64.46(2) 6_557 5_566 ?
Se1 Ag1 Ba1 59.48(2) 6_556 5_566 ?
Ag1 Ag1 Ba1 104.65(4) 5_556 5_566 ?
Ag1 Ag1 Ba1 61.37(3) 5_566 5_566 ?
Ba1 Ag1 Ba1 125.04(2) . 5_566 ?
Ba1 Ag1 Ba1 70.66(3) 5_556 5_566 ?
Se1 Ag1 Ba1 59.11(3) 2_565 2_565 ?
Se1 Ag1 Ba1 117.90(4) 2 2_565 ?
Se2 Ag1 Ba1 63.65(3) 6_557 2_565 ?
Se1 Ag1 Ba1 142.966(15) 6_556 2_565 ?
Ag1 Ag1 Ba1 167.29(4) 5_556 2_565 ?
Ag1 Ag1 Ba1 104.52(2) 5_566 2_565 ?
Ba1 Ag1 Ba1 106.25(3) . 2_565 ?
Ba1 Ag1 Ba1 128.11(3) 5_556 2_565 ?
Ba1 Ag1 Ba1 87.42(2) 5_566 2_565 ?
Se1 Ag1 Ba1 117.90(4) 2_565 2 ?
Se1 Ag1 Ba1 59.11(3) 2 2 ?
Se2 Ag1 Ba1 63.65(3) 6_557 2 ?
Se1 Ag1 Ba1 142.966(15) 6_556 2 ?
Ag1 Ag1 Ba1 104.52(2) 5_556 2 ?
Ag1 Ag1 Ba1 167.29(4) 5_566 2 ?
Ba1 Ag1 Ba1 106.25(3) . 2 ?
Ba1 Ag1 Ba1 87.42(2) 5_556 2 ?
Ba1 Ag1 Ba1 128.11(3) 5_566 2 ?
Ba1 Ag1 Ba1 69.86(2) 2_565 2 ?

_refine_diff_density_max         1.943
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.305



####################################################################### 
# 
# 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_BaAgCuSe2
_database_code_depnum_ccdc_archive 'CCDC 2332577'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.43 Ba Cu1.57 Se2'
_chemical_formula_weight         441.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.7849(6)
_cell_length_b                   4.2614(3)
_cell_length_c                   10.9321(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     455.84(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7896
_cell_measurement_theta_min      3.7
_cell_measurement_theta_max      30.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.432
_exptl_crystal_F_000             759
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    33.388
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4675
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7896
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.794
_diffrn_reflns_theta_max         30.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             775
_reflns_number_gt                678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+0.4334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0110(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         775
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_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_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
Ba1 Ba 0.24228(4) 0.250000 0.32020(3) 0.01331(13) Uani 1 2 d S T P . .
Ag1 Ag 0.05754(8) 0.250000 0.60553(7) 0.0222(3) Uani 0.148(5) 2 d S T P . .
Cu1 Cu 0.05754(8) 0.250000 0.60553(7) 0.0222(3) Uani 0.852(5) 2 d S T P . .
Ag2 Ag 0.07804(7) 0.250000 0.04505(6) 0.0211(2) Uani 0.281(5) 2 d S T P . .
Cu2 Cu 0.07804(7) 0.250000 0.04505(6) 0.0211(2) Uani 0.719(5) 2 d S T P . .
Se1 Se 0.33699(6) 0.250000 0.03548(5) 0.01532(16) Uani 1 2 d S T P . .
Se2 Se 0.48160(6) 0.250000 0.67521(6) 0.01588(16) 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
Ba1 Se1 3.2477(7) . ?
Ba1 Se1 3.2680(5) 2_565 ?
Ba1 Se1 3.2680(5) 2 ?
Ba1 Ag2 3.4104(8) . ?
Ba1 Se2 3.4412(6) 5_666 ?
Ba1 Se2 3.4412(6) 5_656 ?
Ba1 Se2 3.4426(6) 2_554 ?
Ba1 Se2 3.4425(6) 2_564 ?
Ba1 Ag2 3.6005(8) 6_656 ?
Ba1 Ag1 3.6051(8) . ?
Ag1 Se1 2.4882(5) 2_565 ?
Ag1 Se1 2.4882(5) 2 ?
Ag1 Se2 2.5095(9) 6_557 ?
Ag1 Se1 2.6521(10) 6_556 ?
Ag1 Ag1 3.3364(12) 5_556 ?
Ag1 Ag1 3.3364(12) 5_566 ?
Ag2 Se1 2.5359(9) . ?
Ag2 Se2 2.5863(9) 6_556 ?
Ag2 Se2 2.6278(6) 2_564 ?
Ag2 Se2 2.6278(6) 2_554 ?
Ag2 Ag2 2.8004(9) 5 ?
Ag2 Ag2 2.8004(9) 5_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
Se1 Ba1 Se1 139.281(8) . 2_565 ?
Se1 Ba1 Se1 139.281(8) . 2 ?
Se1 Ba1 Se1 81.382(17) 2_565 2 ?
Se1 Ba1 Ag2 44.693(16) . . ?
Se1 Ba1 Ag2 121.554(14) 2_565 . ?
Se1 Ba1 Ag2 121.554(14) 2 . ?
Se1 Ba1 Se2 77.873(14) . 5_666 ?
Se1 Ba1 Se2 76.832(13) 2_565 5_666 ?
Se1 Ba1 Se2 125.420(17) 2 5_666 ?
Ag2 Ba1 Se2 112.508(15) . 5_666 ?
Se1 Ba1 Se2 77.873(14) . 5_656 ?
Se1 Ba1 Se2 125.420(17) 2_565 5_656 ?
Se1 Ba1 Se2 76.832(13) 2 5_656 ?
Ag2 Ba1 Se2 112.508(15) . 5_656 ?
Se2 Ba1 Se2 76.511(16) 5_666 5_656 ?
Se1 Ba1 Se2 74.947(15) . 2_554 ?
Se1 Ba1 Se2 125.736(17) 2_565 2_554 ?
Se1 Ba1 Se2 77.114(13) 2 2_554 ?
Ag2 Ba1 Se2 45.093(11) . 2_554 ?
Se2 Ba1 Se2 152.815(13) 5_666 2_554 ?
Se2 Ba1 Se2 97.070(7) 5_656 2_554 ?
Se1 Ba1 Se2 74.947(15) . 2_564 ?
Se1 Ba1 Se2 77.114(13) 2_565 2_564 ?
Se1 Ba1 Se2 125.736(17) 2 2_564 ?
Ag2 Ba1 Se2 45.093(11) . 2_564 ?
Se2 Ba1 Se2 97.070(7) 5_666 2_564 ?
Se2 Ba1 Se2 152.815(13) 5_656 2_564 ?
Se2 Ba1 Se2 76.476(15) 2_554 2_564 ?
Se1 Ba1 Ag2 97.572(18) . 6_656 ?
Se1 Ba1 Ag2 85.523(15) 2_565 6_656 ?
Se1 Ba1 Ag2 85.523(15) 2 6_656 ?
Ag2 Ba1 Ag2 142.265(18) . 6_656 ?
Se2 Ba1 Ag2 43.751(10) 5_666 6_656 ?
Se2 Ba1 Ag2 43.751(11) 5_656 6_656 ?
Se2 Ba1 Ag2 140.267(9) 2_554 6_656 ?
Se2 Ba1 Ag2 140.267(9) 2_564 6_656 ?
Se1 Ba1 Ag1 166.49(2) . . ?
Se1 Ba1 Ag1 42.092(9) 2_565 . ?
Se1 Ba1 Ag1 42.092(9) 2 . ?
Ag2 Ba1 Ag1 121.79(2) . . ?
Se2 Ba1 Ag1 112.401(16) 5_666 . ?
Se2 Ba1 Ag1 112.401(16) 5_656 . ?
Se2 Ba1 Ag1 94.547(17) 2_554 . ?
Se2 Ba1 Ag1 94.547(17) 2_564 . ?
Ag2 Ba1 Ag1 95.943(19) 6_656 . ?
Se1 Ag1 Se1 117.81(4) 2_565 2 ?
Se1 Ag1 Se2 114.63(2) 2_565 6_557 ?
Se1 Ag1 Se2 114.63(2) 2 6_557 ?
Se1 Ag1 Se1 99.13(3) 2_565 6_556 ?
Se1 Ag1 Se1 99.13(3) 2 6_556 ?
Se2 Ag1 Se1 108.31(3) 6_557 6_556 ?
Se1 Ag1 Ag1 118.29(4) 2_565 5_556 ?
Se1 Ag1 Ag1 51.705(17) 2 5_556 ?
Se2 Ag1 Ag1 124.10(3) 6_557 5_556 ?
Se1 Ag1 Ag1 47.42(2) 6_556 5_556 ?
Se1 Ag1 Ag1 51.705(17) 2_565 5_566 ?
Se1 Ag1 Ag1 118.29(4) 2 5_566 ?
Se2 Ag1 Ag1 124.10(3) 6_557 5_566 ?
Se1 Ag1 Ag1 47.42(2) 6_556 5_566 ?
Ag1 Ag1 Ag1 79.38(4) 5_556 5_566 ?
Se1 Ag1 Ba1 61.69(2) 2_565 . ?
Se1 Ag1 Ba1 61.69(2) 2 . ?
Se2 Ag1 Ba1 167.13(3) 6_557 . ?
Se1 Ag1 Ba1 84.56(2) 6_556 . ?
Ag1 Ag1 Ba1 64.59(2) 5_556 . ?
Ag1 Ag1 Ba1 64.59(2) 5_566 . ?
Se1 Ag1 Ba1 152.34(3) 2_565 5_556 ?
Se1 Ag1 Ba1 84.473(17) 2 5_556 ?
Se2 Ag1 Ba1 63.736(18) 6_557 5_556 ?
Se1 Ag1 Ba1 58.969(16) 6_556 5_556 ?
Ag1 Ag1 Ba1 61.211(19) 5_556 5_556 ?
Ag1 Ag1 Ba1 104.53(3) 5_566 5_556 ?
Ba1 Ag1 Ba1 125.800(18) . 5_556 ?
Se1 Ag1 Ba1 84.473(17) 2_565 5_566 ?
Se1 Ag1 Ba1 152.34(3) 2 5_566 ?
Se2 Ag1 Ba1 63.736(18) 6_557 5_566 ?
Se1 Ag1 Ba1 58.969(17) 6_556 5_566 ?
Ag1 Ag1 Ba1 104.53(3) 5_556 5_566 ?
Ag1 Ag1 Ba1 61.211(19) 5_566 5_566 ?
Ba1 Ag1 Ba1 125.800(18) . 5_566 ?
Ba1 Ag1 Ba1 69.980(15) 5_556 5_566 ?
Se1 Ag1 Ba1 59.081(19) 2_565 2_565 ?
Se1 Ag1 Ba1 117.74(3) 2 2_565 ?
Se2 Ag1 Ba1 63.516(19) 6_557 2_565 ?
Se1 Ag1 Ba1 142.545(12) 6_556 2_565 ?
Ag1 Ag1 Ba1 168.01(4) 5_556 2_565 ?
Ag1 Ag1 Ba1 104.348(13) 5_566 2_565 ?
Ba1 Ag1 Ba1 106.342(17) . 2_565 ?
Ba1 Ag1 Ba1 127.25(2) 5_556 2_565 ?
Ba1 Ag1 Ba1 87.106(11) 5_566 2_565 ?
Se1 Ag1 Ba1 117.74(3) 2_565 2 ?
Se1 Ag1 Ba1 59.081(19) 2 2 ?
Se2 Ag1 Ba1 63.516(19) 6_557 2 ?
Se1 Ag1 Ba1 142.545(12) 6_556 2 ?
Ag1 Ag1 Ba1 104.348(13) 5_556 2 ?
Ag1 Ag1 Ba1 168.01(4) 5_566 2 ?
Ba1 Ag1 Ba1 106.342(17) . 2 ?
Ba1 Ag1 Ba1 87.106(11) 5_556 2 ?
Ba1 Ag1 Ba1 127.25(2) 5_566 2 ?
Ba1 Ag1 Ba1 69.755(16) 2_565 2 ?
Se1 Ag2 Se2 109.04(3) . 6_556 ?
Se1 Ag2 Se2 104.14(2) . 2_564 ?
Se2 Ag2 Se2 115.03(2) 6_556 2_564 ?
Se1 Ag2 Se2 104.14(2) . 2_554 ?
Se2 Ag2 Se2 115.03(2) 6_556 2_554 ?
Se2 Ag2 Se2 108.35(3) 2_564 2_554 ?
Se1 Ag2 Ag2 122.03(3) . 5 ?
Se2 Ag2 Ag2 58.23(2) 6_556 5 ?
Se2 Ag2 Ag2 133.33(4) 2_564 5 ?
Se2 Ag2 Ag2 56.799(19) 2_554 5 ?
Se1 Ag2 Ag2 122.03(3) . 5_565 ?
Se2 Ag2 Ag2 58.23(2) 6_556 5_565 ?
Se2 Ag2 Ag2 56.799(19) 2_564 5_565 ?
Se2 Ag2 Ag2 133.33(4) 2_554 5_565 ?
Ag2 Ag2 Ag2 99.08(4) 5 5_565 ?
Se1 Ag2 Ba1 64.25(2) . . ?
Se2 Ag2 Ba1 173.29(3) 6_556 . ?
Se2 Ag2 Ba1 68.100(19) 2_564 . ?
Se2 Ag2 Ba1 68.100(19) 2_554 . ?
Ag2 Ag2 Ba1 124.55(2) 5 . ?
Ag2 Ag2 Ba1 124.55(2) 5_565 . ?
Se1 Ag2 Ba1 158.21(3) . 6_556 ?
Se2 Ag2 Ba1 92.75(2) 6_556 6_556 ?
Se2 Ag2 Ba1 64.900(18) 2_564 6_556 ?
Se2 Ag2 Ba1 64.900(18) 2_554 6_556 ?
Ag2 Ag2 Ba1 69.28(3) 5 6_556 ?
Ag2 Ag2 Ba1 69.28(3) 5_565 6_556 ?
Ba1 Ag2 Ba1 93.964(17) . 6_556 ?
Se1 Ag2 Ba1 59.836(16) . 2_554 ?
Se2 Ag2 Ba1 63.549(17) 6_556 2_554 ?
Se2 Ag2 Ba1 158.87(2) 2_564 2_554 ?
Se2 Ag2 Ba1 89.905(14) 2_554 2_554 ?
Ag2 Ag2 Ba1 65.61(2) 5 2_554 ?
Ag2 Ag2 Ba1 117.64(3) 5_565 2_554 ?
Ba1 Ag2 Ba1 111.240(16) . 2_554 ?
Ba1 Ag2 Ba1 134.895(13) 6_556 2_554 ?
Se1 Ag2 Ba1 59.836(16) . 2_564 ?
Se2 Ag2 Ba1 63.549(17) 6_556 2_564 ?
Se2 Ag2 Ba1 89.905(14) 2_564 2_564 ?
Se2 Ag2 Ba1 158.87(2) 2_554 2_564 ?
Ag2 Ag2 Ba1 117.64(3) 5 2_564 ?
Ag2 Ag2 Ba1 65.61(2) 5_565 2_564 ?
Ba1 Ag2 Ba1 111.240(16) . 2_564 ?
Ba1 Ag2 Ba1 134.895(13) 6_556 2_564 ?
Ba1 Ag2 Ba1 70.373(14) 2_554 2_564 ?
Ag1 Se1 Ag1 117.81(4) 2_564 2_554 ?
Ag1 Se1 Ag2 113.68(2) 2_564 . ?
Ag1 Se1 Ag2 113.68(2) 2_554 . ?
Ag1 Se1 Ag1 80.87(3) 2_564 6_656 ?
Ag1 Se1 Ag1 80.87(3) 2_554 6_656 ?
Ag2 Se1 Ag1 146.83(3) . 6_656 ?
Ag1 Se1 Ba1 79.83(2) 2_564 . ?
Ag1 Se1 Ba1 79.83(2) 2_554 . ?
Ag2 Se1 Ba1 71.06(2) . . ?
Ag1 Se1 Ba1 142.12(3) 6_656 . ?
Ag1 Se1 Ba1 151.45(3) 2_564 2_554 ?
Ag1 Se1 Ba1 76.219(17) 2_554 2_554 ?
Ag2 Se1 Ba1 78.027(19) . 2_554 ?
Ag1 Se1 Ba1 76.973(18) 6_656 2_554 ?
Ba1 Se1 Ba1 128.496(13) . 2_554 ?
Ag1 Se1 Ba1 76.219(17) 2_564 2_564 ?
Ag1 Se1 Ba1 151.45(3) 2_554 2_564 ?
Ag2 Se1 Ba1 78.027(19) . 2_564 ?
Ag1 Se1 Ba1 76.973(18) 6_656 2_564 ?
Ba1 Se1 Ba1 128.496(13) . 2_564 ?
Ba1 Se1 Ba1 81.383(17) 2_554 2_564 ?
Ag1 Se2 Ag2 141.37(4) 6_657 6_656 ?
Ag1 Se2 Ag2 125.661(16) 6_657 2 ?
Ag2 Se2 Ag2 64.97(2) 6_656 2 ?
Ag1 Se2 Ag2 125.661(17) 6_657 2_565 ?
Ag2 Se2 Ag2 64.97(2) 6_656 2_565 ?
Ag2 Se2 Ag2 108.35(3) 2 2_565 ?
Ag1 Se2 Ba1 75.74(2) 6_657 5_666 ?
Ag2 Se2 Ba1 74.160(18) 6_656 5_666 ?
Ag2 Se2 Ba1 133.18(3) 2 5_666 ?
Ag2 Se2 Ba1 71.348(16) 2_565 5_666 ?
Ag1 Se2 Ba1 75.74(2) 6_657 5_656 ?
Ag2 Se2 Ba1 74.160(18) 6_656 5_656 ?
Ag2 Se2 Ba1 71.348(16) 2 5_656 ?
Ag2 Se2 Ba1 133.18(3) 2_565 5_656 ?
Ba1 Se2 Ba1 76.511(16) 5_666 5_656 ?
Ag1 Se2 Ba1 75.443(19) 6_657 2 ?
Ag2 Se2 Ba1 131.367(17) 6_656 2 ?
Ag2 Se2 Ba1 66.808(16) 2 2 ?
Ag2 Se2 Ba1 127.58(3) 2_565 2 ?
Ba1 Se2 Ba1 151.18(2) 5_666 2 ?
Ba1 Se2 Ba1 96.297(8) 5_656 2 ?
Ag1 Se2 Ba1 75.443(19) 6_657 2_565 ?
Ag2 Se2 Ba1 131.367(17) 6_656 2_565 ?
Ag2 Se2 Ba1 127.58(3) 2 2_565 ?
Ag2 Se2 Ba1 66.808(17) 2_565 2_565 ?
Ba1 Se2 Ba1 96.297(8) 5_666 2_565 ?
Ba1 Se2 Ba1 151.18(2) 5_656 2_565 ?
Ba1 Se2 Ba1 76.475(15) 2 2_565 ?

_refine_diff_density_max         1.409
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.341



####################################################################### 
# 
# 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_BaCuAgSe3
_database_code_depnum_ccdc_archive 'CCDC 2332578'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.51 Ba Cu1.49 Se2'
_chemical_formula_weight         445.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.823(4)
_cell_length_b                   4.2715(16)
_cell_length_c                   10.975(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     460.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    16198
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      30.9

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.419
_exptl_crystal_F_000             765
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    33.020
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3575
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16198
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.783
_diffrn_reflns_theta_max         30.950
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             818
_reflns_number_gt                798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0064P)²+2.1274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0095(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         818
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0363
_refine_ls_wR_factor_gt          0.0361
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_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_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
Ba1 Ba 0.24253(2) 0.250000 0.31974(2) 0.01164(9) Uani 1 2 d S T P . .
Ag1 Ag 0.05764(5) 0.250000 0.60494(5) 0.02105(19) Uani 0.176(5) 2 d S T P . .
Cu1 Cu 0.05764(5) 0.250000 0.60494(5) 0.02105(19) Uani 0.824(5) 2 d S T P . .
Ag2 Ag 0.07779(5) 0.250000 0.04518(4) 0.01912(17) Uani 0.335(5) 2 d S T P . .
Cu2 Cu 0.07779(5) 0.250000 0.04518(4) 0.01912(17) Uani 0.665(5) 2 d S T P . .
Se1 Se 0.33674(4) 0.250000 0.03498(4) 0.01398(11) Uani 1 2 d S T P . .
Se2 Se 0.48201(4) 0.250000 0.67625(4) 0.01496(11) 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
Ba1 Se1 3.2593(11) . ?
Ba1 Se1 3.2785(9) 2_565 ?
Ba1 Se1 3.2785(9) 2 ?
Ba1 Ag2 3.4204(11) . ?
Ba1 Se2 3.4474(10) 5_666 ?
Ba1 Se2 3.4474(10) 5_656 ?
Ba1 Se2 3.4506(9) 2_554 ?
Ba1 Se2 3.4506(9) 2_564 ?
Ba1 Ag2 3.6116(13) 6_656 ?
Ba1 Ag1 3.6188(11) . ?
Ag1 Se1 2.4954(8) 2_565 ?
Ag1 Se1 2.4954(8) 2 ?
Ag1 Se2 2.5138(10) 6_557 ?
Ag1 Se1 2.6584(10) 6_556 ?
Ag1 Ag1 3.3391(12) 5_556 ?
Ag1 Ag1 3.3391(12) 5_566 ?
Ag2 Se1 2.5462(12) . ?
Ag2 Se2 2.6059(10) 6_556 ?
Ag2 Se2 2.6412(8) 2_564 ?
Ag2 Se2 2.6412(8) 2_554 ?
Ag2 Ag2 2.8072(9) 5 ?
Ag2 Ag2 2.8072(9) 5_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
Se1 Ba1 Se1 139.318(14) . 2_565 ?
Se1 Ba1 Se1 139.318(15) . 2 ?
Se1 Ba1 Se1 81.30(3) 2_565 2 ?
Se1 Ba1 Ag2 44.73(2) . . ?
Se1 Ba1 Ag2 121.50(2) 2_565 . ?
Se1 Ba1 Ag2 121.50(2) 2 . ?
Se1 Ba1 Se2 77.842(13) . 5_666 ?
Se1 Ba1 Se2 76.92(2) 2_565 5_666 ?
Se1 Ba1 Se2 125.506(16) 2 5_666 ?
Ag2 Ba1 Se2 112.495(16) . 5_666 ?
Se1 Ba1 Se2 77.842(13) . 5_656 ?
Se1 Ba1 Se2 125.506(16) 2_565 5_656 ?
Se1 Ba1 Se2 76.92(2) 2 5_656 ?
Ag2 Ba1 Se2 112.495(16) . 5_656 ?
Se2 Ba1 Se2 76.56(3) 5_666 5_656 ?
Se1 Ba1 Se2 75.161(19) . 2_554 ?
Se1 Ba1 Se2 125.47(2) 2_565 2_554 ?
Se1 Ba1 Se2 76.93(2) 2 2_554 ?
Ag2 Ba1 Se2 45.210(13) . 2_554 ?
Se2 Ba1 Se2 152.998(13) 5_666 2_554 ?
Se2 Ba1 Se2 97.13(3) 5_656 2_554 ?
Se1 Ba1 Se2 75.16(2) . 2_564 ?
Se1 Ba1 Se2 76.93(2) 2_565 2_564 ?
Se1 Ba1 Se2 125.47(2) 2 2_564 ?
Ag2 Ba1 Se2 45.210(12) . 2_564 ?
Se2 Ba1 Se2 97.13(3) 5_666 2_564 ?
Se2 Ba1 Se2 152.998(13) 5_656 2_564 ?
Se2 Ba1 Se2 76.48(3) 2_554 2_564 ?
Se1 Ba1 Ag2 97.74(2) . 6_656 ?
Se1 Ba1 Ag2 85.456(18) 2_565 6_656 ?
Se1 Ba1 Ag2 85.456(18) 2 6_656 ?
Ag2 Ba1 Ag2 142.474(13) . 6_656 ?
Se2 Ba1 Ag2 43.868(17) 5_666 6_656 ?
Se2 Ba1 Ag2 43.868(17) 5_656 6_656 ?
Se2 Ba1 Ag2 140.375(14) 2_554 6_656 ?
Se2 Ba1 Ag2 140.375(14) 2_564 6_656 ?
Se1 Ba1 Ag1 166.373(15) . . ?
Se1 Ba1 Ag1 42.060(15) 2_565 . ?
Se1 Ba1 Ag1 42.060(15) 2 . ?
Ag2 Ba1 Ag1 121.64(3) . . ?
Se2 Ba1 Ag1 112.510(17) 5_666 . ?
Se2 Ba1 Ag1 112.510(17) 5_656 . ?
Se2 Ba1 Ag1 94.24(2) 2_554 . ?
Se2 Ba1 Ag1 94.24(2) 2_564 . ?
Ag2 Ba1 Ag1 95.89(3) 6_656 . ?
Se1 Ag1 Se1 117.71(4) 2_565 2 ?
Se1 Ag1 Se2 114.631(18) 2_565 6_557 ?
Se1 Ag1 Se2 114.631(19) 2 6_557 ?
Se1 Ag1 Se1 99.30(2) 2_565 6_556 ?
Se1 Ag1 Se1 99.30(2) 2 6_556 ?
Se2 Ag1 Se1 108.10(3) 6_557 6_556 ?
Se1 Ag1 Ag1 118.44(3) 2_565 5_556 ?
Se1 Ag1 Ag1 51.78(2) 2 5_556 ?
Se2 Ag1 Ag1 123.97(3) 6_557 5_556 ?
Se1 Ag1 Ag1 47.519(18) 6_556 5_556 ?
Se1 Ag1 Ag1 51.78(2) 2_565 5_566 ?
Se1 Ag1 Ag1 118.44(3) 2 5_566 ?
Se2 Ag1 Ag1 123.97(3) 6_557 5_566 ?
Se1 Ag1 Ag1 47.519(19) 6_556 5_566 ?
Ag1 Ag1 Ag1 79.53(4) 5_556 5_566 ?
Se1 Ag1 Ba1 61.657(17) 2_565 . ?
Se1 Ag1 Ba1 61.657(17) 2 . ?
Se2 Ag1 Ba1 167.07(2) 6_557 . ?
Se1 Ag1 Ba1 84.84(3) 6_556 . ?
Ag1 Ag1 Ba1 64.76(3) 5_556 . ?
Ag1 Ag1 Ba1 64.76(3) 5_566 . ?
Se1 Ag1 Ba1 152.38(2) 2_565 5_556 ?
Se1 Ag1 Ba1 84.66(3) 2 5_556 ?
Se2 Ag1 Ba1 63.582(13) 6_557 5_556 ?
Se1 Ag1 Ba1 58.89(2) 6_556 5_556 ?
Ag1 Ag1 Ba1 61.25(2) 5_556 5_556 ?
Ag1 Ag1 Ba1 104.52(3) 5_566 5_556 ?
Ba1 Ag1 Ba1 126.005(16) . 5_556 ?
Se1 Ag1 Ba1 84.66(3) 2_565 5_566 ?
Se1 Ag1 Ba1 152.38(2) 2 5_566 ?
Se2 Ag1 Ba1 63.582(13) 6_557 5_566 ?
Se1 Ag1 Ba1 58.89(2) 6_556 5_566 ?
Ag1 Ag1 Ba1 104.52(3) 5_556 5_566 ?
Ag1 Ag1 Ba1 61.25(2) 5_566 5_566 ?
Ba1 Ag1 Ba1 126.005(16) . 5_566 ?
Ba1 Ag1 Ba1 69.79(3) 5_556 5_566 ?
Se1 Ag1 Ba1 59.11(2) 2_565 2_565 ?
Se1 Ag1 Ba1 117.69(3) 2 2_565 ?
Se2 Ag1 Ba1 63.43(2) 6_557 2_565 ?
Se1 Ag1 Ba1 142.466(14) 6_556 2_565 ?
Ag1 Ag1 Ba1 168.13(3) 5_556 2_565 ?
Ag1 Ag1 Ba1 104.34(3) 5_566 2_565 ?
Ba1 Ag1 Ba1 106.38(3) . 2_565 ?
Ba1 Ag1 Ba1 127.01(2) 5_556 2_565 ?
Ba1 Ag1 Ba1 87.03(2) 5_566 2_565 ?
Se1 Ag1 Ba1 117.69(3) 2_565 2 ?
Se1 Ag1 Ba1 59.11(2) 2 2 ?
Se2 Ag1 Ba1 63.43(2) 6_557 2 ?
Se1 Ag1 Ba1 142.466(14) 6_556 2 ?
Ag1 Ag1 Ba1 104.34(3) 5_556 2 ?
Ag1 Ag1 Ba1 168.13(3) 5_566 2 ?
Ba1 Ag1 Ba1 106.38(3) . 2 ?
Ba1 Ag1 Ba1 87.03(3) 5_556 2 ?
Ba1 Ag1 Ba1 127.01(2) 5_566 2 ?
Ba1 Ag1 Ba1 69.69(3) 2_565 2 ?
Se1 Ag2 Se2 108.64(2) . 6_556 ?
Se1 Ag2 Se2 104.249(17) . 2_564 ?
Se2 Ag2 Se2 115.32(2) 6_556 2_564 ?
Se1 Ag2 Se2 104.249(17) . 2_554 ?
Se2 Ag2 Se2 115.32(2) 6_556 2_554 ?
Se2 Ag2 Se2 107.93(3) 2_564 2_554 ?
Se1 Ag2 Ag2 121.89(2) . 5 ?
Se2 Ag2 Ag2 58.268(19) 6_556 5 ?
Se2 Ag2 Ag2 133.36(3) 2_564 5 ?
Se2 Ag2 Ag2 57.05(2) 2_554 5 ?
Se1 Ag2 Ag2 121.89(2) . 5_565 ?
Se2 Ag2 Ag2 58.268(19) 6_556 5_565 ?
Se2 Ag2 Ag2 57.05(2) 2_564 5_565 ?
Se2 Ag2 Ag2 133.36(3) 2_554 5_565 ?
Ag2 Ag2 Ag2 99.07(4) 5 5_565 ?
Se1 Ag2 Ba1 64.281(19) . . ?
Se2 Ag2 Ba1 172.92(2) 6_556 . ?
Se2 Ag2 Ba1 68.001(19) 2_564 . ?
Se2 Ag2 Ba1 68.00(2) 2_554 . ?
Ag2 Ag2 Ba1 124.66(2) 5 . ?
Ag2 Ag2 Ba1 124.66(2) 5_565 . ?
Se1 Ag2 Ba1 158.28(2) . 6_556 ?
Se2 Ag2 Ba1 93.07(3) 6_556 6_556 ?
Se2 Ag2 Ba1 64.762(15) 2_564 6_556 ?
Se2 Ag2 Ba1 64.762(16) 2_554 6_556 ?
Ag2 Ag2 Ba1 69.43(2) 5 6_556 ?
Ag2 Ag2 Ba1 69.43(2) 5_565 6_556 ?
Ba1 Ag2 Ba1 94.00(3) . 6_556 ?
Se1 Ag2 Ba1 59.736(15) . 2_554 ?
Se2 Ag2 Ba1 63.28(2) 6_556 2_554 ?
Se2 Ag2 Ba1 158.968(16) 2_564 2_554 ?
Se2 Ag2 Ba1 90.20(3) 2_554 2_554 ?
Ag2 Ag2 Ba1 65.54(3) 5 2_554 ?
Ag2 Ag2 Ba1 117.44(3) 5_565 2_554 ?
Ba1 Ag2 Ba1 111.22(2) . 2_554 ?
Ba1 Ag2 Ba1 134.968(13) 6_556 2_554 ?
Se1 Ag2 Ba1 59.736(15) . 2_564 ?
Se2 Ag2 Ba1 63.28(2) 6_556 2_564 ?
Se2 Ag2 Ba1 90.20(3) 2_564 2_564 ?
Se2 Ag2 Ba1 158.968(16) 2_554 2_564 ?
Ag2 Ag2 Ba1 117.44(3) 5 2_564 ?
Ag2 Ag2 Ba1 65.54(3) 5_565 2_564 ?
Ba1 Ag2 Ba1 111.22(2) . 2_564 ?
Ba1 Ag2 Ba1 134.968(13) 6_556 2_564 ?
Ba1 Ag2 Ba1 70.19(3) 2_554 2_564 ?
Ag1 Se1 Ag1 117.71(4) 2_564 2_554 ?
Ag1 Se1 Ag2 113.69(2) 2_564 . ?
Ag1 Se1 Ag2 113.691(19) 2_554 . ?
Ag1 Se1 Ag1 80.70(2) 2_564 6_656 ?
Ag1 Se1 Ag1 80.70(2) 2_554 6_656 ?
Ag2 Se1 Ag1 147.23(3) . 6_656 ?
Ag1 Se1 Ba1 79.81(2) 2_564 . ?
Ag1 Se1 Ba1 79.81(2) 2_554 . ?
Ag2 Se1 Ba1 70.987(16) . . ?
Ag1 Se1 Ba1 141.78(2) 6_656 . ?
Ag1 Se1 Ba1 151.40(2) 2_564 2_554 ?
Ag1 Se1 Ba1 76.28(3) 2_554 2_554 ?
Ag2 Se1 Ba1 78.135(15) . 2_554 ?
Ag1 Se1 Ba1 77.15(2) 6_656 2_554 ?
Ba1 Se1 Ba1 128.570(18) . 2_554 ?
Ag1 Se1 Ba1 76.28(3) 2_564 2_564 ?
Ag1 Se1 Ba1 151.40(2) 2_554 2_564 ?
Ag2 Se1 Ba1 78.135(15) . 2_564 ?
Ag1 Se1 Ba1 77.15(2) 6_656 2_564 ?
Ba1 Se1 Ba1 128.570(18) . 2_564 ?
Ba1 Se1 Ba1 81.30(3) 2_554 2_564 ?
Ag1 Se2 Ag2 141.65(3) 6_657 6_656 ?
Ag1 Se2 Ag2 125.877(17) 6_657 2 ?
Ag2 Se2 Ag2 64.68(2) 6_656 2 ?
Ag1 Se2 Ag2 125.877(17) 6_657 2_565 ?
Ag2 Se2 Ag2 64.68(2) 6_656 2_565 ?
Ag2 Se2 Ag2 107.93(3) 2 2_565 ?
Ag1 Se2 Ba1 75.866(16) 6_657 5_666 ?
Ag2 Se2 Ba1 74.249(16) 6_656 5_666 ?
Ag2 Se2 Ba1 133.04(2) 2 5_666 ?
Ag2 Se2 Ba1 71.37(2) 2_565 5_666 ?
Ag1 Se2 Ba1 75.866(16) 6_657 5_656 ?
Ag2 Se2 Ba1 74.249(16) 6_656 5_656 ?
Ag2 Se2 Ba1 71.37(2) 2 5_656 ?
Ag2 Se2 Ba1 133.04(2) 2_565 5_656 ?
Ba1 Se2 Ba1 76.56(3) 5_666 5_656 ?
Ag1 Se2 Ba1 75.69(2) 6_657 2 ?
Ag2 Se2 Ba1 131.026(15) 6_656 2 ?
Ag2 Se2 Ba1 66.79(2) 2 2 ?
Ag2 Se2 Ba1 127.37(3) 2_565 2 ?
Ba1 Se2 Ba1 151.561(18) 5_666 2 ?
Ba1 Se2 Ba1 96.45(3) 5_656 2 ?
Ag1 Se2 Ba1 75.69(2) 6_657 2_565 ?
Ag2 Se2 Ba1 131.026(15) 6_656 2_565 ?
Ag2 Se2 Ba1 127.37(3) 2 2_565 ?
Ag2 Se2 Ba1 66.79(2) 2_565 2_565 ?
Ba1 Se2 Ba1 96.45(3) 5_666 2_565 ?
Ba1 Se2 Ba1 151.561(18) 5_656 2_565 ?
Ba1 Se2 Ba1 76.48(3) 2 2_565 ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.260



