# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_BaScCuSe3
_database_code_depnum_ccdc_archive 'CCDC 2086001'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Barium scandium copper selenide (1-1-1-3)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba Cu Sc Se3'
_chemical_formula_sum            'Ba Cu Sc Se3'
_chemical_formula_weight         482.72

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'
Sc Sc 0.2519 0.3716 '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           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   4.0573(4)
_cell_length_b                   13.8139(14)
_cell_length_c                   10.2110(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     572.30(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5736
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      30.54

_exptl_crystal_description       Needle
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.603
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    30.558
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2044
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6083
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         30.553
_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             520
_reflns_number_gt                514
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0139P)²+0.4713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0391(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         520
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0164
_refine_ls_wR_factor_ref         0.0339
_refine_ls_wR_factor_gt          0.0337
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.272
_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_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 0.0000 0.74804(2) 0.2500 0.01246(10) Uani 1 4 d S T P . .
Cu1 Cu 0.0000 0.46638(4) 0.2500 0.01563(13) Uani 1 4 d S T P . .
Sc1 Sc 0.0000 0.0000 0.0000 0.00992(16) Uani 1 4 d S T P . .
Se1 Se 0.0000 0.36973(2) 0.05068(2) 0.00991(10) Uani 1 2 d S T P . .
Se2 Se 0.0000 0.06624(3) 0.2500 0.00930(11) Uani 1 4 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Se2 3.2284(4) 5_455 ?
Ba1 Se2 3.2284(4) 5 ?
Ba1 Se1 3.3292(3) 14_556 ?
Ba1 Se1 3.3292(3) 5_455 ?
Ba1 Se1 3.3292(3) 14_456 ?
Ba1 Se1 3.3292(3) 5 ?
Ba1 Se1 3.4746(4) 9_565 ?
Ba1 Se1 3.4746(4) 2_565 ?
Ba1 Cu1 3.6349(6) 5 ?
Ba1 Cu1 3.6349(6) 5_455 ?
Ba1 Cu1 3.8908(7) . ?
Ba1 Ba1 4.0573(4) 1_455 ?
Cu1 Se1 2.4342(4) . ?
Cu1 Se1 2.4342(4) 10_556 ?
Cu1 Se2 2.4532(4) 5 ?
Cu1 Se2 2.4532(4) 5_455 ?
Cu1 Sc1 3.2936(2) 6 ?
Cu1 Sc1 3.2936(2) 5_455 ?
Cu1 Sc1 3.2936(2) 5 ?
Cu1 Sc1 3.2936(2) 6_455 ?
Cu1 Ba1 3.6349(6) 5_445 ?
Cu1 Ba1 3.6349(6) 5_545 ?
Sc1 Se2 2.7118(3) . ?
Sc1 Se2 2.7118(3) 9 ?
Sc1 Se1 2.7607(3) 13 ?
Sc1 Se1 2.7607(3) 5_445 ?
Sc1 Se1 2.7607(3) 13_455 ?
Sc1 Se1 2.7607(3) 5_545 ?
Sc1 Cu1 3.2936(2) 5_545 ?
Sc1 Cu1 3.2936(2) 13_455 ?
Sc1 Cu1 3.2936(2) 5_445 ?
Sc1 Cu1 3.2936(2) 13 ?
Se1 Sc1 2.7607(3) 5 ?
Se1 Sc1 2.7607(3) 5_455 ?
Se1 Ba1 3.3292(3) 5_545 ?
Se1 Ba1 3.3292(3) 5_445 ?
Se1 Ba1 3.4746(4) 9_565 ?
Se2 Cu1 2.4532(4) 5_445 ?
Se2 Cu1 2.4532(4) 5_545 ?
Se2 Sc1 2.7118(3) 2 ?
Se2 Ba1 3.2284(4) 5_545 ?
Se2 Ba1 3.2284(4) 5_445 ?

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
Se2 Ba1 Se2 77.861(12) 5_455 5 ?
Se2 Ba1 Se1 140.867(6) 5_455 14_556 ?
Se2 Ba1 Se1 90.566(8) 5 14_556 ?
Se2 Ba1 Se1 90.566(8) 5_455 5_455 ?
Se2 Ba1 Se1 140.867(6) 5 5_455 ?
Se1 Ba1 Se1 119.348(12) 14_556 5_455 ?
Se2 Ba1 Se1 90.566(8) 5_455 14_456 ?
Se2 Ba1 Se1 140.867(6) 5 14_456 ?
Se1 Ba1 Se1 75.085(9) 14_556 14_456 ?
Se1 Ba1 Se1 75.374(11) 5_455 14_456 ?
Se2 Ba1 Se1 140.867(6) 5_455 5 ?
Se2 Ba1 Se1 90.566(8) 5 5 ?
Se1 Ba1 Se1 75.374(11) 14_556 5 ?
Se1 Ba1 Se1 75.085(9) 5_455 5 ?
Se1 Ba1 Se1 119.348(12) 14_456 5 ?
Se2 Ba1 Se1 68.640(6) 5_455 9_565 ?
Se2 Ba1 Se1 68.640(6) 5 9_565 ?
Se1 Ba1 Se1 140.951(5) 14_556 9_565 ?
Se1 Ba1 Se1 72.315(9) 5_455 9_565 ?
Se1 Ba1 Se1 140.951(5) 14_456 9_565 ?
Se1 Ba1 Se1 72.315(9) 5 9_565 ?
Se2 Ba1 Se1 68.640(6) 5_455 2_565 ?
Se2 Ba1 Se1 68.640(6) 5 2_565 ?
Se1 Ba1 Se1 72.315(9) 14_556 2_565 ?
Se1 Ba1 Se1 140.951(5) 5_455 2_565 ?
Se1 Ba1 Se1 72.315(9) 14_456 2_565 ?
Se1 Ba1 Se1 140.951(5) 5 2_565 ?
Se1 Ba1 Se1 124.163(13) 9_565 2_565 ?
Se2 Ba1 Cu1 174.994(8) 5_455 5 ?
Se2 Ba1 Cu1 107.145(10) 5 5 ?
Se1 Ba1 Cu1 40.620(6) 14_556 5 ?
Se1 Ba1 Cu1 85.475(9) 5_455 5 ?
Se1 Ba1 Cu1 85.475(9) 14_456 5 ?
Se1 Ba1 Cu1 40.620(6) 5 5 ?
Se1 Ba1 Cu1 112.862(6) 9_565 5 ?
Se1 Ba1 Cu1 112.862(5) 2_565 5 ?
Se2 Ba1 Cu1 107.145(10) 5_455 5_455 ?
Se2 Ba1 Cu1 174.994(8) 5 5_455 ?
Se1 Ba1 Cu1 85.475(9) 14_556 5_455 ?
Se1 Ba1 Cu1 40.620(6) 5_455 5_455 ?
Se1 Ba1 Cu1 40.620(6) 14_456 5_455 ?
Se1 Ba1 Cu1 85.475(9) 5 5_455 ?
Se1 Ba1 Cu1 112.862(6) 9_565 5_455 ?
Se1 Ba1 Cu1 112.862(6) 2_565 5_455 ?
Cu1 Ba1 Cu1 67.849(13) 5 5_455 ?
Se2 Ba1 Cu1 38.931(6) 5_455 . ?
Se2 Ba1 Cu1 38.931(6) 5 . ?
Se1 Ba1 Cu1 120.326(6) 14_556 . ?
Se1 Ba1 Cu1 120.326(6) 5_455 . ?
Se1 Ba1 Cu1 120.326(6) 14_456 . ?
Se1 Ba1 Cu1 120.326(6) 5 . ?
Se1 Ba1 Cu1 62.082(6) 9_565 . ?
Se1 Ba1 Cu1 62.082(6) 2_565 . ?
Cu1 Ba1 Cu1 146.076(7) 5 . ?
Cu1 Ba1 Cu1 146.076(7) 5_455 . ?
Se2 Ba1 Ba1 51.069(6) 5_455 1_455 ?
Se2 Ba1 Ba1 128.930(6) 5 1_455 ?
Se1 Ba1 Ba1 127.543(5) 14_556 1_455 ?
Se1 Ba1 Ba1 52.458(4) 5_455 1_455 ?
Se1 Ba1 Ba1 52.458(5) 14_456 1_455 ?
Se1 Ba1 Ba1 127.543(5) 5 1_455 ?
Se1 Ba1 Ba1 90.0 9_565 1_455 ?
Se1 Ba1 Ba1 90.0 2_565 1_455 ?
Cu1 Ba1 Ba1 123.924(6) 5 1_455 ?
Cu1 Ba1 Ba1 56.076(7) 5_455 1_455 ?
Cu1 Ba1 Ba1 90.0 . 1_455 ?
Se1 Cu1 Se1 113.47(2) . 10_556 ?
Se1 Cu1 Se2 107.965(6) . 5 ?
Se1 Cu1 Se2 107.964(6) 10_556 5 ?
Se1 Cu1 Se2 107.965(6) . 5_455 ?
Se1 Cu1 Se2 107.964(6) 10_556 5_455 ?
Se2 Cu1 Se2 111.57(3) 5 5_455 ?
Se1 Cu1 Sc1 136.502(12) . 6 ?
Se1 Cu1 Sc1 55.199(6) 10_556 6 ?
Se2 Cu1 Sc1 53.940(5) 5 6 ?
Se2 Cu1 Sc1 115.472(13) 5_455 6 ?
Se1 Cu1 Sc1 55.199(7) . 5_455 ?
Se1 Cu1 Sc1 136.503(11) 10_556 5_455 ?
Se2 Cu1 Sc1 115.472(13) 5 5_455 ?
Se2 Cu1 Sc1 53.940(5) 5_455 5_455 ?
Sc1 Cu1 Sc1 163.789(19) 6 5_455 ?
Se1 Cu1 Sc1 55.200(6) . 5 ?
Se1 Cu1 Sc1 136.503(11) 10_556 5 ?
Se2 Cu1 Sc1 53.940(5) 5 5 ?
Se2 Cu1 Sc1 115.472(13) 5_455 5 ?
Sc1 Cu1 Sc1 101.623(8) 6 5 ?
Sc1 Cu1 Sc1 76.041(8) 5_455 5 ?
Se1 Cu1 Sc1 136.502(11) . 6_455 ?
Se1 Cu1 Sc1 55.199(7) 10_556 6_455 ?
Se2 Cu1 Sc1 115.472(13) 5 6_455 ?
Se2 Cu1 Sc1 53.940(5) 5_455 6_455 ?
Sc1 Cu1 Sc1 76.041(8) 6 6_455 ?
Sc1 Cu1 Sc1 101.623(8) 5_455 6_455 ?
Sc1 Cu1 Sc1 163.789(19) 5 6_455 ?
Se1 Cu1 Ba1 62.925(11) . 5_445 ?
Se1 Cu1 Ba1 62.926(11) 10_556 5_445 ?
Se2 Cu1 Ba1 158.138(16) 5 5_445 ?
Se2 Cu1 Ba1 90.290(12) 5_455 5_445 ?
Sc1 Cu1 Ba1 117.436(11) 6 5_445 ?
Sc1 Cu1 Ba1 76.894(7) 5_455 5_445 ?
Sc1 Cu1 Ba1 117.436(11) 5 5_445 ?
Sc1 Cu1 Ba1 76.894(7) 6_455 5_445 ?
Se1 Cu1 Ba1 62.925(11) . 5_545 ?
Se1 Cu1 Ba1 62.926(11) 10_556 5_545 ?
Se2 Cu1 Ba1 90.290(12) 5 5_545 ?
Se2 Cu1 Ba1 158.138(16) 5_455 5_545 ?
Sc1 Cu1 Ba1 76.894(7) 6 5_545 ?
Sc1 Cu1 Ba1 117.436(11) 5_455 5_545 ?
Sc1 Cu1 Ba1 76.894(7) 5 5_545 ?
Sc1 Cu1 Ba1 117.436(11) 6_455 5_545 ?
Ba1 Cu1 Ba1 67.849(13) 5_445 5_545 ?
Se1 Cu1 Ba1 123.266(12) . . ?
Se1 Cu1 Ba1 123.265(12) 10_556 . ?
Se2 Cu1 Ba1 55.786(13) 5 . ?
Se2 Cu1 Ba1 55.786(13) 5_455 . ?
Sc1 Cu1 Ba1 81.894(9) 6 . ?
Sc1 Cu1 Ba1 81.894(9) 5_455 . ?
Sc1 Cu1 Ba1 81.894(9) 5 . ?
Sc1 Cu1 Ba1 81.894(9) 6_455 . ?
Ba1 Cu1 Ba1 146.076(7) 5_445 . ?
Ba1 Cu1 Ba1 146.076(7) 5_545 . ?
Se2 Sc1 Se2 180.0 . 9 ?
Se2 Sc1 Se1 87.506(8) . 13 ?
Se2 Sc1 Se1 92.494(8) 9 13 ?
Se2 Sc1 Se1 92.494(8) . 5_445 ?
Se2 Sc1 Se1 87.506(8) 9 5_445 ?
Se1 Sc1 Se1 180.000(13) 13 5_445 ?
Se2 Sc1 Se1 87.506(8) . 13_455 ?
Se2 Sc1 Se1 92.494(8) 9 13_455 ?
Se1 Sc1 Se1 94.585(11) 13 13_455 ?
Se1 Sc1 Se1 85.415(12) 5_445 13_455 ?
Se2 Sc1 Se1 92.494(8) . 5_545 ?
Se2 Sc1 Se1 87.506(8) 9 5_545 ?
Se1 Sc1 Se1 85.415(12) 13 5_545 ?
Se1 Sc1 Se1 94.585(11) 5_445 5_545 ?
Se1 Sc1 Se1 180.000(13) 13_455 5_545 ?
Se2 Sc1 Cu1 46.996(8) . 5_545 ?
Se2 Sc1 Cu1 133.004(8) 9 5_545 ?
Se1 Sc1 Cu1 77.559(10) 13 5_545 ?
Se1 Sc1 Cu1 102.441(10) 5_445 5_545 ?
Se1 Sc1 Cu1 133.613(9) 13_455 5_545 ?
Se1 Sc1 Cu1 46.387(9) 5_545 5_545 ?
Se2 Sc1 Cu1 133.004(8) . 13_455 ?
Se2 Sc1 Cu1 46.996(8) 9 13_455 ?
Se1 Sc1 Cu1 102.441(10) 13 13_455 ?
Se1 Sc1 Cu1 77.559(10) 5_445 13_455 ?
Se1 Sc1 Cu1 46.387(9) 13_455 13_455 ?
Se1 Sc1 Cu1 133.613(9) 5_545 13_455 ?
Cu1 Sc1 Cu1 180.0 5_545 13_455 ?
Se2 Sc1 Cu1 46.996(8) . 5_445 ?
Se2 Sc1 Cu1 133.004(8) 9 5_445 ?
Se1 Sc1 Cu1 133.613(9) 13 5_445 ?
Se1 Sc1 Cu1 46.387(9) 5_445 5_445 ?
Se1 Sc1 Cu1 77.559(10) 13_455 5_445 ?
Se1 Sc1 Cu1 102.441(10) 5_545 5_445 ?
Cu1 Sc1 Cu1 76.041(8) 5_545 5_445 ?
Cu1 Sc1 Cu1 103.959(8) 13_455 5_445 ?
Se2 Sc1 Cu1 133.004(8) . 13 ?
Se2 Sc1 Cu1 46.996(8) 9 13 ?
Se1 Sc1 Cu1 46.387(9) 13 13 ?
Se1 Sc1 Cu1 133.613(9) 5_445 13 ?
Se1 Sc1 Cu1 102.441(10) 13_455 13 ?
Se1 Sc1 Cu1 77.559(10) 5_545 13 ?
Cu1 Sc1 Cu1 103.959(8) 5_545 13 ?
Cu1 Sc1 Cu1 76.041(8) 13_455 13 ?
Cu1 Sc1 Cu1 180.0 5_445 13 ?
Cu1 Se1 Sc1 78.414(10) . 5 ?
Cu1 Se1 Sc1 78.414(10) . 5_455 ?
Sc1 Se1 Sc1 94.584(11) 5 5_455 ?
Cu1 Se1 Ba1 76.455(12) . 5_545 ?
Sc1 Se1 Ba1 89.768(8) 5 5_545 ?
Sc1 Se1 Ba1 153.060(9) 5_455 5_545 ?
Cu1 Se1 Ba1 76.455(12) . 5_445 ?
Sc1 Se1 Ba1 153.060(9) 5 5_445 ?
Sc1 Se1 Ba1 89.768(8) 5_455 5_445 ?
Ba1 Se1 Ba1 75.086(9) 5_545 5_445 ?
Cu1 Se1 Ba1 174.651(14) . 9_565 ?
Sc1 Se1 Ba1 98.023(8) 5 9_565 ?
Sc1 Se1 Ba1 98.023(8) 5_455 9_565 ?
Ba1 Se1 Ba1 107.686(8) 5_545 9_565 ?
Ba1 Se1 Ba1 107.686(8) 5_445 9_565 ?
Cu1 Se2 Cu1 111.57(3) 5_445 5_545 ?
Cu1 Se2 Sc1 79.063(7) 5_445 . ?
Cu1 Se2 Sc1 79.063(7) 5_545 . ?
Cu1 Se2 Sc1 79.063(7) 5_445 2 ?
Cu1 Se2 Sc1 79.063(7) 5_545 2 ?
Sc1 Se2 Sc1 140.561(16) . 2 ?
Cu1 Se2 Ba1 163.144(15) 5_445 5_545 ?
Cu1 Se2 Ba1 85.283(13) 5_545 5_545 ?
Sc1 Se2 Ba1 105.217(6) . 5_545 ?
Sc1 Se2 Ba1 105.217(5) 2 5_545 ?
Cu1 Se2 Ba1 85.283(13) 5_445 5_445 ?
Cu1 Se2 Ba1 163.144(15) 5_545 5_445 ?
Sc1 Se2 Ba1 105.217(6) . 5_445 ?
Sc1 Se2 Ba1 105.217(6) 2 5_445 ?
Ba1 Se2 Ba1 77.861(13) 5_545 5_445 ?


_refine_diff_density_max         0.857
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.378

####################################################################### 
# 
# 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_SrScCuSe3
_database_code_depnum_ccdc_archive 'CCDC 2086009'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        'Stronium scandium copper selenide (1-1-1-3)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Sr Sc Cu Se3'
_chemical_formula_sum            'Sr Sc Cu Se3'
_chemical_formula_weight         433.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   3.9868(4)
_cell_length_b                   13.3620(12)
_cell_length_c                   10.1451(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     540.45(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3924
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      34.52

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.322
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    34.986
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3091
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5517
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.049
_diffrn_reflns_theta_max         31.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             526
_reflns_number_gt                501
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0168P)²+3.2161P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         526
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0483
_refine_ls_wR_factor_gt          0.0477
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_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
Sr1 Sr 0.000000 0.75141(4) 0.250000 0.01322(15) Uani 1 4 d S T P . .
Sc1 Sc 0.000000 0.000000 0.000000 0.0095(2) Uani 1 4 d S T P . .
Cu1 Cu 0.000000 0.46960(6) 0.250000 0.01489(18) Uani 1 4 d S T P . .
Se2 Se 0.000000 0.07562(4) 0.250000 0.00884(14) Uani 1 4 d S T P . .
Se1 Se 0.000000 0.36480(3) 0.05465(4) 0.00947(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
Sr1 Se2 3.0808(7) 5_455 ?
Sr1 Se2 3.0808(7) 5 ?
Sr1 Se1 3.1932(5) 14_556 ?
Sr1 Se1 3.1932(5) 5_455 ?
Sr1 Se1 3.1932(5) 14_456 ?
Sr1 Se1 3.1932(5) 5 ?
Sr1 Se1 3.4589(6) 9_565 ?
Sr1 Se1 3.4589(6) 2_565 ?
Sr1 Cu1 3.5319(8) 5 ?
Sr1 Cu1 3.5319(8) 5_455 ?
Sr1 Cu1 3.7655(10) . ?
Sr1 Sr1 3.9868(4) 1_655 ?
Sc1 Se2 2.7301(3) 9 ?
Sc1 Se2 2.7301(3) . ?
Sc1 Se1 2.7468(3) 13 ?
Sc1 Se1 2.7468(3) 5_445 ?
Sc1 Se1 2.7468(3) 13_455 ?
Sc1 Se1 2.7468(3) 5_545 ?
Sc1 Cu1 3.2514(3) 5_545 ?
Sc1 Cu1 3.2514(3) 13_455 ?
Sc1 Cu1 3.2514(3) 13 ?
Sc1 Cu1 3.2514(3) 5_445 ?
Cu1 Se1 2.4266(6) 10_556 ?
Cu1 Se1 2.4266(6) . ?
Cu1 Se2 2.4455(6) 5 ?
Cu1 Se2 2.4455(6) 5_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
Se2 Sr1 Se2 80.64(2) 5_455 5 ?
Se2 Sr1 Se1 139.969(11) 5_455 14_556 ?
Se2 Sr1 Se1 87.584(10) 5 14_556 ?
Se2 Sr1 Se1 87.584(10) 5_455 5_455 ?
Se2 Sr1 Se1 139.969(11) 5 5_455 ?
Se1 Sr1 Se1 123.35(2) 14_556 5_455 ?
Se2 Sr1 Se1 87.584(10) 5_455 14_456 ?
Se2 Sr1 Se1 139.969(11) 5 14_456 ?
Se1 Sr1 Se1 77.255(14) 14_556 14_456 ?
Se1 Sr1 Se1 76.723(16) 5_455 14_456 ?
Se2 Sr1 Se1 139.969(11) 5_455 5 ?
Se2 Sr1 Se1 87.584(10) 5 5 ?
Se1 Sr1 Se1 76.723(16) 14_556 5 ?
Se1 Sr1 Se1 77.255(14) 5_455 5 ?
Se1 Sr1 Se1 123.35(2) 14_456 5 ?
Se2 Sr1 Se1 69.984(10) 5_455 9_565 ?
Se2 Sr1 Se1 69.984(11) 5 9_565 ?
Se1 Sr1 Se1 140.136(7) 14_556 9_565 ?
Se1 Sr1 Se1 70.028(11) 5_455 9_565 ?
Se1 Sr1 Se1 140.136(7) 14_456 9_565 ?
Se1 Sr1 Se1 70.028(11) 5 9_565 ?
Se2 Sr1 Se1 69.984(10) 5_455 2_565 ?
Se2 Sr1 Se1 69.984(10) 5 2_565 ?
Se1 Sr1 Se1 70.028(11) 14_556 2_565 ?
Se1 Sr1 Se1 140.136(7) 5_455 2_565 ?
Se1 Sr1 Se1 70.028(11) 14_456 2_565 ?
Se1 Sr1 Se1 140.136(7) 5 2_565 ?
Se1 Sr1 Se1 126.65(2) 9_565 2_565 ?
Se2 Sr1 Cu1 174.042(16) 5_455 5 ?
Se2 Sr1 Cu1 105.320(13) 5 5 ?
Se1 Sr1 Cu1 41.925(10) 14_556 5 ?
Se1 Sr1 Cu1 87.745(16) 5_455 5 ?
Se1 Sr1 Cu1 87.745(16) 14_456 5 ?
Se1 Sr1 Cu1 41.925(9) 5 5 ?
Se1 Sr1 Cu1 111.752(9) 9_565 5 ?
Se1 Sr1 Cu1 111.751(9) 2_565 5 ?
Se2 Sr1 Cu1 105.320(13) 5_455 5_455 ?
Se2 Sr1 Cu1 174.042(16) 5 5_455 ?
Se1 Sr1 Cu1 87.745(16) 14_556 5_455 ?
Se1 Sr1 Cu1 41.925(10) 5_455 5_455 ?
Se1 Sr1 Cu1 41.925(9) 14_456 5_455 ?
Se1 Sr1 Cu1 87.745(16) 5 5_455 ?
Se1 Sr1 Cu1 111.752(9) 9_565 5_455 ?
Se1 Sr1 Cu1 111.752(9) 2_565 5_455 ?
Cu1 Sr1 Cu1 68.722(19) 5 5_455 ?
Se2 Sr1 Cu1 40.319(11) 5_455 . ?
Se2 Sr1 Cu1 40.319(11) 5 . ?
Se1 Sr1 Cu1 118.326(11) 14_556 . ?
Se1 Sr1 Cu1 118.326(12) 5_455 . ?
Se1 Sr1 Cu1 118.326(11) 14_456 . ?
Se1 Sr1 Cu1 118.326(11) 5 . ?
Se1 Sr1 Cu1 63.326(12) 9_565 . ?
Se1 Sr1 Cu1 63.326(11) 2_565 . ?
Cu1 Sr1 Cu1 145.639(9) 5 . ?
Cu1 Sr1 Cu1 145.639(10) 5_455 . ?
Se2 Sr1 Sr1 130.320(11) 5_455 1_655 ?
Se2 Sr1 Sr1 49.681(11) 5 1_655 ?
Se1 Sr1 Sr1 51.372(7) 14_556 1_655 ?
Se1 Sr1 Sr1 128.627(7) 5_455 1_655 ?
Se1 Sr1 Sr1 128.627(7) 14_456 1_655 ?
Se1 Sr1 Sr1 51.372(7) 5 1_655 ?
Se1 Sr1 Sr1 90.0 9_565 1_655 ?
Se1 Sr1 Sr1 90.0 2_565 1_655 ?
Cu1 Sr1 Sr1 55.638(10) 5 1_655 ?
Cu1 Sr1 Sr1 124.360(10) 5_455 1_655 ?
Cu1 Sr1 Sr1 90.0 . 1_655 ?
Se2 Sc1 Se2 180.0 9 . ?
Se2 Sc1 Se1 93.203(12) 9 13 ?
Se2 Sc1 Se1 86.797(12) . 13 ?
Se2 Sc1 Se1 86.797(12) 9 5_445 ?
Se2 Sc1 Se1 93.203(12) . 5_445 ?
Se1 Sc1 Se1 180.000(13) 13 5_445 ?
Se2 Sc1 Se1 93.203(12) 9 13_455 ?
Se2 Sc1 Se1 86.797(12) . 13_455 ?
Se1 Sc1 Se1 93.059(14) 13 13_455 ?
Se1 Sc1 Se1 86.941(14) 5_445 13_455 ?
Se2 Sc1 Se1 86.797(12) 9 5_545 ?
Se2 Sc1 Se1 93.203(12) . 5_545 ?
Se1 Sc1 Se1 86.941(14) 13 5_545 ?
Se1 Sc1 Se1 93.059(14) 5_445 5_545 ?
Se1 Sc1 Se1 180.000(13) 13_455 5_545 ?
Se2 Sc1 Cu1 132.723(12) 9 5_545 ?
Se2 Sc1 Cu1 47.277(12) . 5_545 ?
Se1 Sc1 Cu1 78.152(13) 13 5_545 ?
Se1 Sc1 Cu1 101.848(13) 5_445 5_545 ?
Se1 Sc1 Cu1 133.202(14) 13_455 5_545 ?
Se1 Sc1 Cu1 46.798(14) 5_545 5_545 ?
Se2 Sc1 Cu1 47.277(12) 9 13_455 ?
Se2 Sc1 Cu1 132.723(11) . 13_455 ?
Se1 Sc1 Cu1 101.848(13) 13 13_455 ?
Se1 Sc1 Cu1 78.152(13) 5_445 13_455 ?
Se1 Sc1 Cu1 46.798(14) 13_455 13_455 ?
Se1 Sc1 Cu1 133.202(14) 5_545 13_455 ?
Cu1 Sc1 Cu1 180.0 5_545 13_455 ?
Se2 Sc1 Cu1 47.277(12) 9 13 ?
Se2 Sc1 Cu1 132.723(12) . 13 ?
Se1 Sc1 Cu1 46.798(14) 13 13 ?
Se1 Sc1 Cu1 133.202(14) 5_445 13 ?
Se1 Sc1 Cu1 101.848(13) 13_455 13 ?
Se1 Sc1 Cu1 78.152(13) 5_545 13 ?
Cu1 Sc1 Cu1 104.372(9) 5_545 13 ?
Cu1 Sc1 Cu1 75.628(8) 13_455 13 ?
Se2 Sc1 Cu1 132.723(12) 9 5_445 ?
Se2 Sc1 Cu1 47.277(12) . 5_445 ?
Se1 Sc1 Cu1 133.202(14) 13 5_445 ?
Se1 Sc1 Cu1 46.798(14) 5_445 5_445 ?
Se1 Sc1 Cu1 78.152(13) 13_455 5_445 ?
Se1 Sc1 Cu1 101.848(13) 5_545 5_445 ?
Cu1 Sc1 Cu1 75.628(8) 5_545 5_445 ?
Cu1 Sc1 Cu1 104.372(9) 13_455 5_445 ?
Cu1 Sc1 Cu1 180.00(3) 13 5_445 ?
Se2 Sc1 Sr1 74.357(14) 9 9_565 ?
Se2 Sc1 Sr1 105.643(14) . 9_565 ?
Se1 Sc1 Sr1 49.816(8) 13 9_565 ?
Se1 Sc1 Sr1 130.184(8) 5_445 9_565 ?
Se1 Sc1 Sr1 49.816(8) 13_455 9_565 ?
Se1 Sc1 Sr1 130.184(8) 5_545 9_565 ?
Cu1 Sc1 Sr1 124.938(13) 5_545 9_565 ?
Cu1 Sc1 Sr1 55.062(13) 13_455 9_565 ?
Cu1 Sc1 Sr1 55.062(13) 13 9_565 ?
Cu1 Sc1 Sr1 124.938(13) 5_445 9_565 ?
Se2 Sc1 Sr1 105.643(14) 9 1_545 ?
Se2 Sc1 Sr1 74.357(14) . 1_545 ?
Se1 Sc1 Sr1 130.184(8) 13 1_545 ?
Se1 Sc1 Sr1 49.816(8) 5_445 1_545 ?
Se1 Sc1 Sr1 130.184(8) 13_455 1_545 ?
Se1 Sc1 Sr1 49.816(8) 5_545 1_545 ?
Cu1 Sc1 Sr1 55.062(13) 5_545 1_545 ?
Cu1 Sc1 Sr1 124.938(13) 13_455 1_545 ?
Cu1 Sc1 Sr1 124.938(13) 13 1_545 ?
Cu1 Sc1 Sr1 55.062(13) 5_445 1_545 ?
Sr1 Sc1 Sr1 180.0 9_565 1_545 ?
Se1 Cu1 Se1 109.51(4) 10_556 . ?
Se1 Cu1 Se2 109.529(8) 10_556 5 ?
Se1 Cu1 Se2 109.529(8) . 5 ?
Se1 Cu1 Se2 109.529(8) 10_556 5_455 ?
Se1 Cu1 Se2 109.529(8) . 5_455 ?
Se2 Cu1 Se2 109.20(4) 5 5_455 ?
Se1 Cu1 Sc1 55.599(8) 10_556 6 ?
Se1 Cu1 Sc1 135.167(18) . 6 ?
Se2 Cu1 Sc1 55.101(7) 5 6 ?
Se2 Cu1 Sc1 115.302(19) 5_455 6 ?
Se1 Cu1 Sc1 135.167(18) 10_556 5_455 ?
Se1 Cu1 Sc1 55.599(8) . 5_455 ?
Se2 Cu1 Sc1 115.302(19) 5 5_455 ?
Se2 Cu1 Sc1 55.101(6) 5_455 5_455 ?
Sc1 Cu1 Sc1 165.65(3) 6 5_455 ?
Se1 Cu1 Sc1 55.599(8) 10_556 6_455 ?
Se1 Cu1 Sc1 135.167(18) . 6_455 ?
Se2 Cu1 Sc1 115.302(19) 5 6_455 ?
Se2 Cu1 Sc1 55.101(6) 5_455 6_455 ?
Sc1 Cu1 Sc1 75.628(8) 6 6_455 ?
Sc1 Cu1 Sc1 102.533(9) 5_455 6_455 ?
Se1 Cu1 Sc1 135.167(18) 10_556 5 ?
Se1 Cu1 Sc1 55.599(8) . 5 ?
Se2 Cu1 Sc1 55.101(6) 5 5 ?
Se2 Cu1 Sc1 115.302(19) 5_455 5 ?
Sc1 Cu1 Sc1 102.533(9) 6 5 ?
Sc1 Cu1 Sc1 75.628(8) 5_455 5 ?
Sc1 Cu1 Sc1 165.65(3) 6_455 5 ?
Se1 Cu1 Sr1 61.551(16) 10_556 5_445 ?
Se1 Cu1 Sr1 61.551(16) . 5_445 ?
Se2 Cu1 Sr1 159.76(3) 5 5_445 ?
Se2 Cu1 Sr1 91.037(17) 5_455 5_445 ?
Sc1 Cu1 Sr1 116.690(16) 6 5_445 ?
Sc1 Cu1 Sr1 75.941(9) 5_455 5_445 ?
Sc1 Cu1 Sr1 75.941(10) 6_455 5_445 ?
Sc1 Cu1 Sr1 116.690(16) 5 5_445 ?
Se1 Cu1 Sr1 61.551(16) 10_556 5_545 ?
Se1 Cu1 Sr1 61.551(16) . 5_545 ?
Se2 Cu1 Sr1 91.037(17) 5 5_545 ?
Se2 Cu1 Sr1 159.76(3) 5_455 5_545 ?
Sc1 Cu1 Sr1 75.941(10) 6 5_545 ?
Sc1 Cu1 Sr1 116.690(16) 5_455 5_545 ?
Sc1 Cu1 Sr1 116.690(16) 6_455 5_545 ?
Sc1 Cu1 Sr1 75.941(9) 5 5_545 ?
Sr1 Cu1 Sr1 68.724(19) 5_445 5_545 ?
Se1 Cu1 Sr1 125.246(18) 10_556 . ?
Se1 Cu1 Sr1 125.246(18) . . ?
Se2 Cu1 Sr1 54.601(19) 5 . ?
Se2 Cu1 Sr1 54.601(19) 5_455 . ?
Sc1 Cu1 Sr1 82.823(14) 6 . ?
Sc1 Cu1 Sr1 82.823(14) 5_455 . ?
Sc1 Cu1 Sr1 82.823(14) 6_455 . ?
Sc1 Cu1 Sr1 82.823(14) 5 . ?
Sr1 Cu1 Sr1 145.638(10) 5_445 . ?
Sr1 Cu1 Sr1 145.638(10) 5_545 . ?
Cu1 Se2 Cu1 109.20(4) 5_445 5_545 ?
Cu1 Se2 Sc1 77.621(11) 5_445 . ?
Cu1 Se2 Sc1 77.621(11) 5_545 . ?
Cu1 Se2 Sc1 77.621(11) 5_445 2 ?
Cu1 Se2 Sc1 77.621(11) 5_545 2 ?
Sc1 Se2 Sc1 136.56(2) . 2 ?
Cu1 Se2 Sr1 165.72(2) 5_445 5_545 ?
Cu1 Se2 Sr1 85.079(19) 5_545 5_545 ?
Sc1 Se2 Sr1 106.390(7) . 5_545 ?
Sc1 Se2 Sr1 106.390(7) 2 5_545 ?
Cu1 Se2 Sr1 85.079(19) 5_445 5_445 ?
Cu1 Se2 Sr1 165.72(2) 5_545 5_445 ?
Sc1 Se2 Sr1 106.390(7) . 5_445 ?
Sc1 Se2 Sr1 106.390(7) 2 5_445 ?
Sr1 Se2 Sr1 80.64(2) 5_545 5_445 ?
Cu1 Se1 Sc1 77.602(14) . 5 ?
Cu1 Se1 Sc1 77.602(14) . 5_455 ?
Sc1 Se1 Sc1 93.058(14) 5 5_455 ?
Cu1 Se1 Sr1 76.523(18) . 5_545 ?
Sc1 Se1 Sr1 89.100(10) 5 5_545 ?
Sc1 Se1 Sr1 152.921(16) 5_455 5_545 ?
Cu1 Se1 Sr1 76.523(17) . 5_445 ?
Sc1 Se1 Sr1 152.921(16) 5 5_445 ?
Sc1 Se1 Sr1 89.100(10) 5_455 5_445 ?
Sr1 Se1 Sr1 77.256(14) 5_545 5_445 ?
Cu1 Se1 Sr1 171.43(2) . 9_565 ?
Sc1 Se1 Sr1 96.597(12) 5 9_565 ?
Sc1 Se1 Sr1 96.597(12) 5_455 9_565 ?
Sr1 Se1 Sr1 109.973(11) 5_545 9_565 ?
Sr1 Se1 Sr1 109.973(11) 5_445 9_565 ?

_refine_diff_density_max         1.332
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.230

####################################################################### 
# 
# 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_BaScCuTe3
_database_code_depnum_ccdc_archive 'CCDC 2086003'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        'Barium scandium copper telluride (1-1-1-3)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba Cu Sc Te3'
_chemical_formula_sum            'Ba Cu Sc Te3'
_chemical_formula_weight         628.64

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   4.3246(2)
_cell_length_b                   14.6375(6)
_cell_length_c                   10.9861(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     695.43(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4960
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      33.40

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.004
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    21.782
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4217
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5495
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.783
_diffrn_reflns_theta_max         30.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             617
_reflns_number_gt                572
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0070P)²+1.9351P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00131(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         617
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0319
_refine_ls_wR_factor_gt          0.0314
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.002
_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 0.000000 0.75204(2) 0.250000 0.01534(10) Uani 1 4 d S T P . .
Sc1 Sc 0.000000 0.000000 0.000000 0.01159(19) Uani 1 4 d S T P . .
Cu1 Cu 0.000000 0.46566(6) 0.250000 0.02114(17) Uani 1 4 d S T P . .
Te1 Te 0.000000 0.36701(2) 0.05053(2) 0.01220(8) Uani 1 2 d S T P . .
Te2 Te 0.000000 0.06797(3) 0.250000 0.01190(10) Uani 1 4 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Te2 3.4546(4) 5_455 ?
Ba1 Te2 3.4546(4) 5 ?
Ba1 Te1 3.5085(3) 14_556 ?
Ba1 Te1 3.5085(3) 5_455 ?
Ba1 Te1 3.5085(3) 14_456 ?
Ba1 Te1 3.5085(3) 5 ?
Ba1 Te1 3.7332(3) 9_565 ?
Ba1 Te1 3.7332(3) 2_565 ?
Ba1 Cu1 3.8017(7) 5 ?
Ba1 Cu1 3.8017(7) 5_455 ?
Ba1 Ba1 4.3246(2) 1_655 ?
Ba1 Ba1 4.3246(2) 1_455 ?
Sc1 Te2 2.92119(16) . ?
Sc1 Te2 2.92119(16) 9 ?
Sc1 Te1 2.9620(2) 5_445 ?
Sc1 Te1 2.9620(2) 13 ?
Sc1 Te1 2.9620(2) 5_545 ?
Sc1 Te1 2.9620(2) 13_455 ?
Cu1 Te1 2.6244(5) . ?
Cu1 Te1 2.6244(5) 10_556 ?
Cu1 Te2 2.6303(5) 5 ?
Cu1 Te2 2.6303(5) 5_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
Te2 Ba1 Te2 77.499(11) 5_455 5 ?
Te2 Ba1 Te1 139.449(7) 5_455 14_556 ?
Te2 Ba1 Te1 89.331(5) 5 14_556 ?
Te2 Ba1 Te1 89.331(5) 5_455 5_455 ?
Te2 Ba1 Te1 139.449(7) 5 5_455 ?
Te1 Ba1 Te1 122.674(13) 14_556 5_455 ?
Te2 Ba1 Te1 89.331(5) 5_455 14_456 ?
Te2 Ba1 Te1 139.449(7) 5 14_456 ?
Te1 Ba1 Te1 76.092(7) 14_556 14_456 ?
Te1 Ba1 Te1 77.304(9) 5_455 14_456 ?
Te2 Ba1 Te1 139.449(7) 5_455 5 ?
Te2 Ba1 Te1 89.331(5) 5 5 ?
Te1 Ba1 Te1 77.304(9) 14_556 5 ?
Te1 Ba1 Te1 76.092(7) 5_455 5 ?
Te1 Ba1 Te1 122.674(13) 14_456 5 ?
Te2 Ba1 Te1 68.653(6) 5_455 9_565 ?
Te2 Ba1 Te1 68.653(6) 5 9_565 ?
Te1 Ba1 Te1 140.919(4) 14_556 9_565 ?
Te1 Ba1 Te1 70.822(6) 5_455 9_565 ?
Te1 Ba1 Te1 140.919(4) 14_456 9_565 ?
Te1 Ba1 Te1 70.822(6) 5 9_565 ?
Te2 Ba1 Te1 68.653(6) 5_455 2_565 ?
Te2 Ba1 Te1 68.653(6) 5 2_565 ?
Te1 Ba1 Te1 70.822(6) 14_556 2_565 ?
Te1 Ba1 Te1 140.919(4) 5_455 2_565 ?
Te1 Ba1 Te1 70.822(6) 14_456 2_565 ?
Te1 Ba1 Te1 140.919(4) 5 2_565 ?
Te1 Ba1 Te1 124.354(13) 9_565 2_565 ?
Te2 Ba1 Cu1 175.914(10) 5_455 5 ?
Te2 Ba1 Cu1 106.586(9) 5 5 ?
Te1 Ba1 Cu1 41.837(6) 14_556 5 ?
Te1 Ba1 Cu1 87.479(10) 5_455 5 ?
Te1 Ba1 Cu1 87.479(10) 14_456 5 ?
Te1 Ba1 Cu1 41.837(6) 5 5 ?
Te1 Ba1 Cu1 112.575(5) 9_565 5 ?
Te1 Ba1 Cu1 112.575(5) 2_565 5 ?
Te2 Ba1 Cu1 106.586(9) 5_455 5_455 ?
Te2 Ba1 Cu1 175.914(10) 5 5_455 ?
Te1 Ba1 Cu1 87.479(10) 14_556 5_455 ?
Te1 Ba1 Cu1 41.837(6) 5_455 5_455 ?
Te1 Ba1 Cu1 41.837(6) 14_456 5_455 ?
Te1 Ba1 Cu1 87.479(10) 5 5_455 ?
Te1 Ba1 Cu1 112.575(5) 9_565 5_455 ?
Te1 Ba1 Cu1 112.575(5) 2_565 5_455 ?
Cu1 Ba1 Cu1 69.328(16) 5 5_455 ?
Te2 Ba1 Ba1 128.750(6) 5_455 1_655 ?
Te2 Ba1 Ba1 51.250(6) 5 1_655 ?
Te1 Ba1 Ba1 51.954(4) 14_556 1_655 ?
Te1 Ba1 Ba1 128.046(4) 5_455 1_655 ?
Te1 Ba1 Ba1 128.046(4) 14_456 1_655 ?
Te1 Ba1 Ba1 51.954(4) 5 1_655 ?
Te1 Ba1 Ba1 90.0 9_565 1_655 ?
Te1 Ba1 Ba1 90.0 2_565 1_655 ?
Cu1 Ba1 Ba1 55.336(8) 5 1_655 ?
Cu1 Ba1 Ba1 124.664(8) 5_455 1_655 ?
Te2 Ba1 Ba1 51.250(6) 5_455 1_455 ?
Te2 Ba1 Ba1 128.750(6) 5 1_455 ?
Te1 Ba1 Ba1 128.046(4) 14_556 1_455 ?
Te1 Ba1 Ba1 51.954(4) 5_455 1_455 ?
Te1 Ba1 Ba1 51.954(4) 14_456 1_455 ?
Te1 Ba1 Ba1 128.046(4) 5 1_455 ?
Te1 Ba1 Ba1 90.0 9_565 1_455 ?
Te1 Ba1 Ba1 90.0 2_565 1_455 ?
Cu1 Ba1 Ba1 124.664(8) 5 1_455 ?
Cu1 Ba1 Ba1 55.336(8) 5_455 1_455 ?
Ba1 Ba1 Ba1 180.0 1_655 1_455 ?
Te2 Sc1 Te2 180.0 . 9 ?
Te2 Sc1 Te1 92.731(7) . 5_445 ?
Te2 Sc1 Te1 87.269(7) 9 5_445 ?
Te2 Sc1 Te1 87.269(7) . 13 ?
Te2 Sc1 Te1 92.731(7) 9 13 ?
Te1 Sc1 Te1 180.0 5_445 13 ?
Te2 Sc1 Te1 92.731(7) . 5_545 ?
Te2 Sc1 Te1 87.269(7) 9 5_545 ?
Te1 Sc1 Te1 93.776(8) 5_445 5_545 ?
Te1 Sc1 Te1 86.224(8) 13 5_545 ?
Te2 Sc1 Te1 87.269(7) . 13_455 ?
Te2 Sc1 Te1 92.731(7) 9 13_455 ?
Te1 Sc1 Te1 86.224(8) 5_445 13_455 ?
Te1 Sc1 Te1 93.776(8) 13 13_455 ?
Te1 Sc1 Te1 180.0 5_545 13_455 ?
Te1 Cu1 Te1 113.23(3) . 10_556 ?
Te1 Cu1 Te2 108.257(4) . 5 ?
Te1 Cu1 Te2 108.258(4) 10_556 5 ?
Te1 Cu1 Te2 108.257(4) . 5_455 ?
Te1 Cu1 Te2 108.258(4) 10_556 5_455 ?
Te2 Cu1 Te2 110.59(3) 5 5_455 ?
Te1 Cu1 Ba1 63.092(15) . 5_445 ?
Te1 Cu1 Ba1 63.091(15) 10_556 5_445 ?
Te2 Cu1 Ba1 159.37(2) 5 5_445 ?
Te2 Cu1 Ba1 90.042(11) 5_455 5_445 ?
Te1 Cu1 Ba1 63.092(15) . 5_545 ?
Te1 Cu1 Ba1 63.091(15) 10_556 5_545 ?
Te2 Cu1 Ba1 90.042(11) 5 5_545 ?
Te2 Cu1 Ba1 159.37(2) 5_455 5_545 ?
Ba1 Cu1 Ba1 69.328(16) 5_445 5_545 ?
Cu1 Te1 Sc1 78.163(12) . 5 ?
Cu1 Te1 Sc1 78.164(12) . 5_455 ?
Sc1 Te1 Sc1 93.777(8) 5 5_455 ?
Cu1 Te1 Ba1 75.072(14) . 5_545 ?
Sc1 Te1 Ba1 88.992(5) 5 5_545 ?
Sc1 Te1 Ba1 151.911(9) 5_455 5_545 ?
Cu1 Te1 Ba1 75.072(14) . 5_445 ?
Sc1 Te1 Ba1 151.911(9) 5 5_445 ?
Sc1 Te1 Ba1 88.992(5) 5_455 5_445 ?
Ba1 Te1 Ba1 76.092(7) 5_545 5_445 ?
Cu1 Te1 Ba1 174.441(18) . 9_565 ?
Sc1 Te1 Ba1 98.106(7) 5 9_565 ?
Sc1 Te1 Ba1 98.106(7) 5_455 9_565 ?
Ba1 Te1 Ba1 109.177(6) 5_545 9_565 ?
Ba1 Te1 Ba1 109.177(6) 5_445 9_565 ?
Cu1 Te2 Cu1 110.59(3) 5_445 5_545 ?
Cu1 Te2 Sc1 78.818(7) 5_445 . ?
Cu1 Te2 Sc1 78.818(7) 5_545 . ?
Cu1 Te2 Sc1 78.818(7) 5_445 2 ?
Cu1 Te2 Sc1 78.818(7) 5_545 2 ?
Sc1 Te2 Sc1 140.173(14) . 2 ?
Cu1 Te2 Ba1 163.456(19) 5_445 5_545 ?
Cu1 Te2 Ba1 85.957(16) 5_545 5_545 ?
Sc1 Te2 Ba1 105.404(5) . 5_545 ?
Sc1 Te2 Ba1 105.404(4) 2 5_545 ?
Cu1 Te2 Ba1 85.957(16) 5_445 5_445 ?
Cu1 Te2 Ba1 163.456(19) 5_545 5_445 ?
Sc1 Te2 Ba1 105.404(4) . 5_445 ?
Sc1 Te2 Ba1 105.404(4) 2 5_445 ?
Ba1 Te2 Ba1 77.499(12) 5_545 5_445 ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.214

####################################################################### 
# 
# 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_SrScCuTe3
_database_code_depnum_ccdc_archive 'CCDC 2086006'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        'Strontium scandium copper telluride (1-1-1-3)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Sr Sc Cu Te3'
_chemical_formula_sum            'Sr Sc Cu Te3'
_chemical_formula_weight         578.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   4.2462(9)
_cell_length_b                   14.262(3)
_cell_length_c                   10.905(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     660.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7674
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      33.28

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.823
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    25.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0954
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6409
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.856
_diffrn_reflns_theta_max         31.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             633
_reflns_number_gt                631
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0112P)²+3.0469P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0092(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         633
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_restrained_S_all      1.345
_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_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
Sr1 Sr 0.000000 0.75585(4) 0.250000 0.01730(15) Uani 1 4 d S T P . .
Sc1 Sc 0.000000 0.000000 0.000000 0.0130(2) Uani 1 4 d S T P . .
Cu1 Cu 0.000000 0.46869(6) 0.250000 0.02080(19) Uani 1 4 d S T P . .
Te2 Te 0.000000 0.07681(3) 0.250000 0.01186(12) Uani 1 4 d S T P . .
Te1 Te 0.000000 0.36288(2) 0.05406(2) 0.01222(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
Sr1 Te2 3.3209(7) 5_455 ?
Sr1 Te2 3.3209(7) 5 ?
Sr1 Te1 3.3768(5) 14_556 ?
Sr1 Te1 3.3768(5) 5_455 ?
Sr1 Te1 3.3768(5) 14_456 ?
Sr1 Te1 3.3768(5) 5 ?
Sr1 Cu1 3.7044(10) 5 ?
Sr1 Cu1 3.7044(10) 5_455 ?
Sr1 Te1 3.7231(7) 9_565 ?
Sr1 Te1 3.7231(7) 2_565 ?
Sr1 Sr1 4.2462(9) 1_655 ?
Sr1 Sr1 4.2462(9) 1_455 ?
Sc1 Te2 2.9380(5) 9 ?
Sc1 Te2 2.9380(5) . ?
Sc1 Te1 2.9462(5) 13 ?
Sc1 Te1 2.9462(5) 5_445 ?
Sc1 Te1 2.9462(5) 5_545 ?
Sc1 Te1 2.9462(5) 13_455 ?
Cu1 Te1 2.6159(7) 10_556 ?
Cu1 Te1 2.6159(7) . ?
Cu1 Te2 2.6240(7) 5 ?
Cu1 Te2 2.6240(7) 5_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
Te2 Sr1 Te2 79.48(2) 5_455 5 ?
Te2 Sr1 Te1 138.552(12) 5_455 14_556 ?
Te2 Sr1 Te1 86.884(14) 5 14_556 ?
Te2 Sr1 Te1 86.884(14) 5_455 5_455 ?
Te2 Sr1 Te1 138.552(11) 5 5_455 ?
Te1 Sr1 Te1 126.25(2) 14_556 5_455 ?
Te2 Sr1 Te1 86.884(14) 5_455 14_456 ?
Te2 Sr1 Te1 138.552(12) 5 14_456 ?
Te1 Sr1 Te1 77.912(18) 14_556 14_456 ?
Te1 Sr1 Te1 78.505(18) 5_455 14_456 ?
Te2 Sr1 Te1 138.552(12) 5_455 5 ?
Te2 Sr1 Te1 86.884(14) 5 5 ?
Te1 Sr1 Te1 78.505(18) 14_556 5 ?
Te1 Sr1 Te1 77.912(18) 5_455 5 ?
Te1 Sr1 Te1 126.25(2) 14_456 5 ?
Te2 Sr1 Cu1 175.228(15) 5_455 5 ?
Te2 Sr1 Cu1 105.290(19) 5 5 ?
Te1 Sr1 Cu1 43.048(10) 14_556 5 ?
Te1 Sr1 Cu1 89.421(19) 5_455 5 ?
Te1 Sr1 Cu1 89.421(19) 14_456 5 ?
Te1 Sr1 Cu1 43.048(9) 5 5 ?
Te2 Sr1 Cu1 105.290(19) 5_455 5_455 ?
Te2 Sr1 Cu1 175.228(15) 5 5_455 ?
Te1 Sr1 Cu1 89.421(19) 14_556 5_455 ?
Te1 Sr1 Cu1 43.048(9) 5_455 5_455 ?
Te1 Sr1 Cu1 43.048(9) 14_456 5_455 ?
Te1 Sr1 Cu1 89.421(19) 5 5_455 ?
Cu1 Sr1 Cu1 69.94(2) 5 5_455 ?
Te2 Sr1 Te1 69.529(11) 5_455 9_565 ?
Te2 Sr1 Te1 69.529(11) 5 9_565 ?
Te1 Sr1 Te1 140.274(8) 14_556 9_565 ?
Te1 Sr1 Te1 69.028(13) 5_455 9_565 ?
Te1 Sr1 Te1 140.274(8) 14_456 9_565 ?
Te1 Sr1 Te1 69.028(13) 5 9_565 ?
Cu1 Sr1 Te1 111.882(9) 5 9_565 ?
Cu1 Sr1 Te1 111.882(9) 5_455 9_565 ?
Te2 Sr1 Te1 69.529(11) 5_455 2_565 ?
Te2 Sr1 Te1 69.529(11) 5 2_565 ?
Te1 Sr1 Te1 69.028(13) 14_556 2_565 ?
Te1 Sr1 Te1 140.274(8) 5_455 2_565 ?
Te1 Sr1 Te1 69.028(13) 14_456 2_565 ?
Te1 Sr1 Te1 140.274(7) 5 2_565 ?
Cu1 Sr1 Te1 111.882(9) 5 2_565 ?
Cu1 Sr1 Te1 111.882(9) 5_455 2_565 ?
Te1 Sr1 Te1 125.89(2) 9_565 2_565 ?
Te2 Sr1 Sr1 129.740(11) 5_455 1_655 ?
Te2 Sr1 Sr1 50.258(11) 5 1_655 ?
Te1 Sr1 Sr1 51.044(9) 14_556 1_655 ?
Te1 Sr1 Sr1 128.956(9) 5_455 1_655 ?
Te1 Sr1 Sr1 128.956(9) 14_456 1_655 ?
Te1 Sr1 Sr1 51.044(9) 5 1_655 ?
Cu1 Sr1 Sr1 55.032(12) 5 1_655 ?
Cu1 Sr1 Sr1 124.969(12) 5_455 1_655 ?
Te1 Sr1 Sr1 90.0 9_565 1_655 ?
Te1 Sr1 Sr1 90.0 2_565 1_655 ?
Te2 Sr1 Sr1 50.258(11) 5_455 1_455 ?
Te2 Sr1 Sr1 129.740(11) 5 1_455 ?
Te1 Sr1 Sr1 128.956(9) 14_556 1_455 ?
Te1 Sr1 Sr1 51.044(9) 5_455 1_455 ?
Te1 Sr1 Sr1 51.044(9) 14_456 1_455 ?
Te1 Sr1 Sr1 128.956(9) 5 1_455 ?
Cu1 Sr1 Sr1 124.969(12) 5 1_455 ?
Cu1 Sr1 Sr1 55.032(12) 5_455 1_455 ?
Te1 Sr1 Sr1 90.0 9_565 1_455 ?
Te1 Sr1 Sr1 90.0 2_565 1_455 ?
Sr1 Sr1 Sr1 180.0 1_655 1_455 ?
Te2 Sc1 Te2 180.000(13) 9 . ?
Te2 Sc1 Te1 93.545(10) 9 13 ?
Te2 Sc1 Te1 86.455(10) . 13 ?
Te2 Sc1 Te1 86.455(10) 9 5_445 ?
Te2 Sc1 Te1 93.545(10) . 5_445 ?
Te1 Sc1 Te1 180.0 13 5_445 ?
Te2 Sc1 Te1 86.456(10) 9 5_545 ?
Te2 Sc1 Te1 93.544(10) . 5_545 ?
Te1 Sc1 Te1 87.786(18) 13 5_545 ?
Te1 Sc1 Te1 92.214(18) 5_445 5_545 ?
Te2 Sc1 Te1 93.544(10) 9 13_455 ?
Te2 Sc1 Te1 86.456(10) . 13_455 ?
Te1 Sc1 Te1 92.214(18) 13 13_455 ?
Te1 Sc1 Te1 87.786(18) 5_445 13_455 ?
Te1 Sc1 Te1 180.0 5_545 13_455 ?
Te1 Cu1 Te1 109.53(3) 10_556 . ?
Te1 Cu1 Te2 109.817(8) 10_556 5 ?
Te1 Cu1 Te2 109.818(8) . 5 ?
Te1 Cu1 Te2 109.817(8) 10_556 5_455 ?
Te1 Cu1 Te2 109.817(8) . 5_455 ?
Te2 Cu1 Te2 108.02(4) 5 5_455 ?
Te1 Cu1 Sr1 61.786(17) 10_556 5_445 ?
Te1 Cu1 Sr1 61.786(16) . 5_445 ?
Te2 Cu1 Sr1 160.96(2) 5 5_445 ?
Te2 Cu1 Sr1 91.022(19) 5_455 5_445 ?
Te1 Cu1 Sr1 61.786(17) 10_556 5_545 ?
Te1 Cu1 Sr1 61.786(17) . 5_545 ?
Te2 Cu1 Sr1 91.022(19) 5 5_545 ?
Te2 Cu1 Sr1 160.96(2) 5_455 5_545 ?
Sr1 Cu1 Sr1 69.94(2) 5_445 5_545 ?
Cu1 Te2 Cu1 108.02(4) 5_445 5_545 ?
Cu1 Te2 Sc1 77.344(9) 5_445 . ?
Cu1 Te2 Sc1 77.344(9) 5_545 . ?
Cu1 Te2 Sc1 77.344(9) 5_445 2 ?
Cu1 Te2 Sc1 77.344(9) 5_545 2 ?
Sc1 Te2 Sc1 136.218(17) . 2 ?
Cu1 Te2 Sr1 165.732(19) 5_445 5_545 ?
Cu1 Te2 Sr1 86.25(2) 5_545 5_545 ?
Sc1 Te2 Sr1 106.660(7) . 5_545 ?
Sc1 Te2 Sr1 106.660(7) 2 5_545 ?
Cu1 Te2 Sr1 86.25(2) 5_445 5_445 ?
Cu1 Te2 Sr1 165.732(19) 5_545 5_445 ?
Sc1 Te2 Sr1 106.660(7) . 5_445 ?
Sc1 Te2 Sr1 106.660(7) 2 5_445 ?
Sr1 Te2 Sr1 79.48(2) 5_545 5_445 ?
Cu1 Te1 Sc1 77.318(14) . 5 ?
Cu1 Te1 Sc1 77.318(15) . 5_455 ?
Sc1 Te1 Sc1 92.213(18) 5 5_455 ?
Cu1 Te1 Sr1 75.166(19) . 5_545 ?
Sc1 Te1 Sr1 88.488(15) 5 5_545 ?
Sc1 Te1 Sr1 151.613(11) 5_455 5_545 ?
Cu1 Te1 Sr1 75.166(19) . 5_445 ?
Sc1 Te1 Sr1 151.613(11) 5 5_445 ?
Sc1 Te1 Sr1 88.488(15) 5_455 5_445 ?
Sr1 Te1 Sr1 77.911(17) 5_545 5_445 ?
Cu1 Te1 Sr1 171.818(19) . 9_565 ?
Sc1 Te1 Sr1 97.106(11) 5 9_565 ?
Sc1 Te1 Sr1 97.106(12) 5_455 9_565 ?
Sr1 Te1 Sr1 110.973(13) 5_545 9_565 ?
Sr1 Te1 Sr1 110.973(13) 5_445 9_565 ?

_refine_diff_density_max         1.422
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.322

####################################################################### 
# 
# 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_BaScAgTe3
_database_code_depnum_ccdc_archive 'CCDC 2086004'
loop_
_audit_author_name
_audit_author_address
'JAI PRAKASH'
;INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD
India
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        'Barium scandium silver telluride (1-1-1-3)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba Sc Ag Te3'
_chemical_formula_sum            'Ba Ag Sc Te3'
_chemical_formula_weight         672.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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'

_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                   14.8064(10)
_cell_length_b                   4.3988(3)
_cell_length_c                   11.2995(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     735.94(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      32.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.074
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   0.3185
_exptl_transmission_factor_max   0.7462
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    20.355
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3185
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus seald tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14317
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             1250
_reflns_number_gt                1236
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0065P)²+1.7162P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00456(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1250
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0341
_refine_ls_wR_factor_gt          0.0341
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.22708(2) 0.250000 0.04888(2) 0.01416(7) Uani 1 2 d S T P . .
Sc1 Sc 0.01601(5) 0.250000 0.33368(6) 0.01197(14) Uani 1 2 d S T P . .
Ag1 Ag 0.49150(2) 0.250000 0.58793(3) 0.01981(8) Uani 1 2 d S T P . .
Te1 Te 0.09589(2) 0.250000 0.56869(2) 0.01028(7) Uani 1 2 d S T P . .
Te2 Te 0.35797(2) 0.250000 0.76540(2) 0.01181(7) Uani 1 2 d S T P . .
Te3 Te 0.39160(2) 0.250000 0.36557(2) 0.01352(7) 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 Te1 3.4290(3) 2_564 ?
Ba1 Te1 3.4290(3) 2_554 ?
Ba1 Te3 3.4951(3) 2_554 ?
Ba1 Te3 3.4951(3) 2_564 ?
Ba1 Te2 3.5226(3) 2_564 ?
Ba1 Te2 3.5226(3) 2_554 ?
Ba1 Te2 3.7439(4) 1_554 ?
Ba1 Ag1 3.8152(5) 6_556 ?
Ba1 Ag1 3.9378(4) 2_554 ?
Ba1 Ag1 3.9378(4) 2_564 ?
Ba1 Ba1 4.3988(3) 1_545 ?
Ba1 Ba1 4.3988(3) 1_565 ?
Sc1 Te1 2.9070(8) . ?
Sc1 Te3 2.9090(8) 6_556 ?
Sc1 Te1 2.9663(5) 5_556 ?
Sc1 Te1 2.9663(5) 5_566 ?
Sc1 Te2 2.9857(5) 2_564 ?
Sc1 Te2 2.9857(5) 2_554 ?
Sc1 Ag1 3.5441(7) 2_554 ?
Sc1 Ag1 3.5441(7) 2_564 ?
Ag1 Te2 2.8160(4) . ?
Ag1 Te3 2.8477(3) 5_666 ?
Ag1 Te3 2.8477(3) 5_656 ?
Ag1 Te3 2.9157(5) . ?
Ag1 Ag1 2.9748(5) 5_656 ?
Ag1 Ag1 2.9748(5) 5_666 ?

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
Te1 Ba1 Te1 79.794(9) 2_564 2_554 ?
Te1 Ba1 Te3 145.756(10) 2_564 2_554 ?
Te1 Ba1 Te3 91.111(7) 2_554 2_554 ?
Te1 Ba1 Te3 91.111(7) 2_564 2_564 ?
Te1 Ba1 Te3 145.756(10) 2_554 2_564 ?
Te3 Ba1 Te3 77.995(8) 2_554 2_564 ?
Te1 Ba1 Te2 80.064(7) 2_564 2_564 ?
Te1 Ba1 Te2 128.932(10) 2_554 2_564 ?
Te3 Ba1 Te2 128.666(9) 2_554 2_564 ?
Te3 Ba1 Te2 80.733(7) 2_564 2_564 ?
Te1 Ba1 Te2 128.932(10) 2_564 2_554 ?
Te1 Ba1 Te2 80.064(7) 2_554 2_554 ?
Te3 Ba1 Te2 80.733(7) 2_554 2_554 ?
Te3 Ba1 Te2 128.666(10) 2_564 2_554 ?
Te2 Ba1 Te2 77.272(8) 2_564 2_554 ?
Te1 Ba1 Te2 70.132(7) 2_564 1_554 ?
Te1 Ba1 Te2 70.132(7) 2_554 1_554 ?
Te3 Ba1 Te2 75.713(8) 2_554 1_554 ?
Te3 Ba1 Te2 75.713(8) 2_564 1_554 ?
Te2 Ba1 Te2 141.195(4) 2_564 1_554 ?
Te2 Ba1 Te2 141.195(4) 2_554 1_554 ?
Te1 Ba1 Ag1 136.494(6) 2_564 6_556 ?
Te1 Ba1 Ag1 136.494(6) 2_554 6_556 ?
Te3 Ba1 Ag1 45.591(5) 2_554 6_556 ?
Te3 Ba1 Ag1 45.591(5) 2_564 6_556 ?
Te2 Ba1 Ag1 87.397(8) 2_564 6_556 ?
Te2 Ba1 Ag1 87.397(8) 2_554 6_556 ?
Te2 Ba1 Ag1 97.273(10) 1_554 6_556 ?
Te1 Ba1 Ag1 168.290(9) 2_564 2_554 ?
Te1 Ba1 Ag1 105.230(6) 2_554 2_554 ?
Te3 Ba1 Ag1 45.711(7) 2_554 2_554 ?
Te3 Ba1 Ag1 90.268(8) 2_564 2_554 ?
Te2 Ba1 Ag1 88.687(8) 2_564 2_554 ?
Te2 Ba1 Ag1 43.914(6) 2_554 2_554 ?
Te2 Ba1 Ag1 121.422(8) 1_554 2_554 ?
Ag1 Ba1 Ag1 45.091(7) 6_556 2_554 ?
Te1 Ba1 Ag1 105.230(6) 2_564 2_564 ?
Te1 Ba1 Ag1 168.290(9) 2_554 2_564 ?
Te3 Ba1 Ag1 90.268(9) 2_554 2_564 ?
Te3 Ba1 Ag1 45.711(7) 2_564 2_564 ?
Te2 Ba1 Ag1 43.914(6) 2_564 2_564 ?
Te2 Ba1 Ag1 88.687(8) 2_554 2_564 ?
Te2 Ba1 Ag1 121.422(8) 1_554 2_564 ?
Ag1 Ba1 Ag1 45.091(7) 6_556 2_564 ?
Ag1 Ba1 Ag1 67.909(8) 2_554 2_564 ?
Te1 Ba1 Ba1 129.898(5) 2_564 1_545 ?
Te1 Ba1 Ba1 50.104(5) 2_554 1_545 ?
Te3 Ba1 Ba1 51.002(4) 2_554 1_545 ?
Te3 Ba1 Ba1 128.997(4) 2_564 1_545 ?
Te2 Ba1 Ba1 128.636(5) 2_564 1_545 ?
Te2 Ba1 Ba1 51.364(4) 2_554 1_545 ?
Te2 Ba1 Ba1 90.0 1_554 1_545 ?
Ag1 Ba1 Ba1 90.0 6_556 1_545 ?
Ag1 Ba1 Ba1 56.045(4) 2_554 1_545 ?
Ag1 Ba1 Ba1 123.954(4) 2_564 1_545 ?
Te1 Ba1 Ba1 50.104(5) 2_564 1_565 ?
Te1 Ba1 Ba1 129.898(5) 2_554 1_565 ?
Te3 Ba1 Ba1 128.997(4) 2_554 1_565 ?
Te3 Ba1 Ba1 51.002(4) 2_564 1_565 ?
Te2 Ba1 Ba1 51.364(4) 2_564 1_565 ?
Te2 Ba1 Ba1 128.636(5) 2_554 1_565 ?
Te2 Ba1 Ba1 90.0 1_554 1_565 ?
Ag1 Ba1 Ba1 90.0 6_556 1_565 ?
Ag1 Ba1 Ba1 123.954(4) 2_554 1_565 ?
Ag1 Ba1 Ba1 56.045(4) 2_564 1_565 ?
Ba1 Ba1 Ba1 180.0 1_545 1_565 ?
Te1 Sc1 Te3 164.72(3) . 6_556 ?
Te1 Sc1 Te1 83.545(18) . 5_556 ?
Te3 Sc1 Te1 86.223(18) 6_556 5_556 ?
Te1 Sc1 Te1 83.545(18) . 5_566 ?
Te3 Sc1 Te1 86.223(18) 6_556 5_566 ?
Te1 Sc1 Te1 95.71(2) 5_556 5_566 ?
Te1 Sc1 Te2 88.957(18) . 2_564 ?
Te3 Sc1 Te2 101.286(19) 6_556 2_564 ?
Te1 Sc1 Te2 172.46(3) 5_556 2_564 ?
Te1 Sc1 Te2 84.201(7) 5_566 2_564 ?
Te1 Sc1 Te2 88.957(18) . 2_554 ?
Te3 Sc1 Te2 101.286(19) 6_556 2_554 ?
Te1 Sc1 Te2 84.201(7) 5_556 2_554 ?
Te1 Sc1 Te2 172.46(3) 5_566 2_554 ?
Te2 Sc1 Te2 94.89(2) 2_564 2_554 ?
Te1 Sc1 Ag1 136.760(14) . 2_554 ?
Te3 Sc1 Ag1 51.223(12) 6_556 2_554 ?
Te1 Sc1 Ag1 79.263(11) 5_556 2_554 ?
Te1 Sc1 Ag1 137.22(3) 5_566 2_554 ?
Te2 Sc1 Ag1 105.92(2) 2_564 2_554 ?
Te2 Sc1 Ag1 50.206(10) 2_554 2_554 ?
Te1 Sc1 Ag1 136.760(14) . 2_564 ?
Te3 Sc1 Ag1 51.223(12) 6_556 2_564 ?
Te1 Sc1 Ag1 137.22(3) 5_556 2_564 ?
Te1 Sc1 Ag1 79.263(11) 5_566 2_564 ?
Te2 Sc1 Ag1 50.206(10) 2_564 2_564 ?
Te2 Sc1 Ag1 105.92(2) 2_554 2_564 ?
Ag1 Sc1 Ag1 76.716(17) 2_554 2_564 ?
Te2 Ag1 Te3 107.178(11) . 5_666 ?
Te2 Ag1 Te3 107.178(11) . 5_656 ?
Te3 Ag1 Te3 101.132(15) 5_666 5_656 ?
Te2 Ag1 Te3 104.920(14) . . ?
Te3 Ag1 Te3 117.863(9) 5_666 . ?
Te3 Ag1 Te3 117.863(9) 5_656 . ?
Te2 Ag1 Ag1 122.348(13) . 5_656 ?
Te3 Ag1 Ag1 130.006(19) 5_666 5_656 ?
Te3 Ag1 Ag1 60.054(9) 5_656 5_656 ?
Te3 Ag1 Ag1 57.809(12) . 5_656 ?
Te2 Ag1 Ag1 122.348(13) . 5_666 ?
Te3 Ag1 Ag1 60.054(9) 5_666 5_666 ?
Te3 Ag1 Ag1 130.006(19) 5_656 5_666 ?
Te3 Ag1 Ag1 57.809(12) . 5_666 ?
Ag1 Ag1 Ag1 95.35(2) 5_656 5_666 ?
Te2 Ag1 Sc1 54.552(13) . 2_565 ?
Te3 Ag1 Sc1 52.785(12) 5_666 2_565 ?
Te3 Ag1 Sc1 110.720(16) 5_656 2_565 ?
Te3 Ag1 Sc1 131.245(13) . 2_565 ?
Ag1 Ag1 Sc1 170.017(16) 5_656 2_565 ?
Ag1 Ag1 Sc1 93.855(11) 5_666 2_565 ?
Te2 Ag1 Sc1 54.552(13) . 2 ?
Te3 Ag1 Sc1 110.720(16) 5_666 2 ?
Te3 Ag1 Sc1 52.785(12) 5_656 2 ?
Te3 Ag1 Sc1 131.245(13) . 2 ?
Ag1 Ag1 Sc1 93.855(11) 5_656 2 ?
Ag1 Ag1 Sc1 170.017(17) 5_666 2 ?
Sc1 Ag1 Sc1 76.716(17) 2_565 2 ?
Te2 Ag1 Ba1 158.497(13) . 6_656 ?
Te3 Ag1 Ba1 61.255(8) 5_666 6_656 ?
Te3 Ag1 Ba1 61.255(8) 5_656 6_656 ?
Te3 Ag1 Ba1 96.583(11) . 6_656 ?
Ag1 Ag1 Ba1 69.635(12) 5_656 6_656 ?
Ag1 Ag1 Ba1 69.635(12) 5_666 6_656 ?
Sc1 Ag1 Ba1 110.252(14) 2_565 6_656 ?
Sc1 Ag1 Ba1 110.252(14) 2 6_656 ?
Te2 Ag1 Ba1 60.184(8) . 2 ?
Te3 Ag1 Ba1 162.102(10) 5_666 2 ?
Te3 Ag1 Ba1 95.096(8) 5_656 2 ?
Te3 Ag1 Ba1 59.100(8) . 2 ?
Ag1 Ag1 Ba1 65.272(11) 5_656 2 ?
Ag1 Ag1 Ba1 114.054(17) 5_666 2 ?
Sc1 Ag1 Ba1 114.120(15) 2_565 2 ?
Sc1 Ag1 Ba1 73.466(12) 2 2 ?
Ba1 Ag1 Ba1 134.908(7) 6_656 2 ?
Te2 Ag1 Ba1 60.184(8) . 2_565 ?
Te3 Ag1 Ba1 95.096(8) 5_666 2_565 ?
Te3 Ag1 Ba1 162.102(10) 5_656 2_565 ?
Te3 Ag1 Ba1 59.100(8) . 2_565 ?
Ag1 Ag1 Ba1 114.054(17) 5_656 2_565 ?
Ag1 Ag1 Ba1 65.273(11) 5_666 2_565 ?
Sc1 Ag1 Ba1 73.466(12) 2_565 2_565 ?
Sc1 Ag1 Ba1 114.120(15) 2 2_565 ?
Ba1 Ag1 Ba1 134.908(7) 6_656 2_565 ?
Ba1 Ag1 Ba1 67.910(9) 2 2_565 ?
Sc1 Te1 Sc1 96.455(18) . 5_556 ?
Sc1 Te1 Sc1 96.455(18) . 5_566 ?
Sc1 Te1 Sc1 95.71(2) 5_556 5_566 ?
Sc1 Te1 Ba1 104.560(13) . 2_565 ?
Sc1 Te1 Ba1 157.943(17) 5_556 2_565 ?
Sc1 Te1 Ba1 88.606(13) 5_566 2_565 ?
Sc1 Te1 Ba1 104.560(13) . 2 ?
Sc1 Te1 Ba1 88.606(13) 5_556 2 ?
Sc1 Te1 Ba1 157.943(17) 5_566 2 ?
Ba1 Te1 Ba1 79.793(9) 2_565 2 ?
Ag1 Te2 Sc1 75.242(16) . 2_565 ?
Ag1 Te2 Sc1 75.242(16) . 2 ?
Sc1 Te2 Sc1 94.89(2) 2_565 2 ?
Ag1 Te2 Ba1 75.901(9) . 2 ?
Sc1 Te2 Ba1 149.636(17) 2_565 2 ?
Sc1 Te2 Ba1 86.730(13) 2 2 ?
Ag1 Te2 Ba1 75.901(9) . 2_565 ?
Sc1 Te2 Ba1 86.730(13) 2_565 2_565 ?
Sc1 Te2 Ba1 149.636(17) 2 2_565 ?
Ba1 Te2 Ba1 77.271(8) 2 2_565 ?
Ag1 Te2 Ba1 166.583(12) . 1_556 ?
Sc1 Te2 Ba1 95.879(15) 2_565 1_556 ?
Sc1 Te2 Ba1 95.879(15) 2 1_556 ?
Ba1 Te2 Ba1 114.152(7) 2 1_556 ?
Ba1 Te2 Ba1 114.152(7) 2_565 1_556 ?
Ag1 Te3 Ag1 101.131(14) 5_666 5_656 ?
Ag1 Te3 Sc1 75.992(13) 5_666 6_656 ?
Ag1 Te3 Sc1 75.992(13) 5_656 6_656 ?
Ag1 Te3 Ag1 62.137(9) 5_666 . ?
Ag1 Te3 Ag1 62.137(9) 5_656 . ?
Sc1 Te3 Ag1 110.226(19) 6_656 . ?
Ag1 Te3 Ba1 73.153(9) 5_666 2_565 ?
Ag1 Te3 Ba1 133.021(12) 5_656 2_565 ?
Sc1 Te3 Ba1 140.990(4) 6_656 2_565 ?
Ag1 Te3 Ba1 75.188(9) . 2_565 ?
Ag1 Te3 Ba1 133.021(12) 5_666 2 ?
Ag1 Te3 Ba1 73.153(9) 5_656 2 ?
Sc1 Te3 Ba1 140.990(4) 6_656 2 ?
Ag1 Te3 Ba1 75.188(9) . 2 ?
Ba1 Te3 Ba1 77.997(8) 2_565 2 ?

_refine_diff_density_max         1.085
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.249

