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

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

data_I4mmm_a
_database_code_depnum_ccdc_archive 'CCDC 2285843'
loop_
_audit_author_name
_audit_author_address
'Arka Sarkar'
;Iowa State University
United States of America
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Barium copper aluminum phosphide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al Ba Cu P2'
_chemical_formula_weight         289.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 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'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   3.9357(5)
_cell_length_b                   3.9357(5)
_cell_length_c                   13.1140(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     203.13(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1268
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      35.0

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.738
_exptl_crystal_F_000             256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    15.634
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture with PHOTON detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1268
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         35.004
_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             169
_reflns_number_gt                158
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0015P)²+0.9951P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         169
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0320
_refine_ls_wR_factor_gt          0.0313
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.199
_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 1.000000 1.000000 0.500000 0.00623(13) Uani 1 16 d S T P . .
Cu1 Cu 0.500000 0.000000 0.250000 0.0072(3) Uani 0.501(6) 8 d S T P . .
Al1 Al 0.500000 0.000000 0.250000 0.0072(3) Uani 0.499(6) 8 d S T P . .
P1 P 0.500000 0.500000 0.35780(10) 0.0070(3) Uani 1 8 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 P1 3.3500(8) . ?
Ba1 P1 3.3500(8) 17_776 ?
Ba1 P1 3.3500(8) 17_666 ?
Ba1 P1 3.3500(8) 1_665 ?
Ba1 P1 3.3500(8) 17_676 ?
Ba1 P1 3.3500(8) 17_766 ?
Ba1 P1 3.3500(8) 1_565 ?
Ba1 P1 3.3500(8) 1_655 ?
Ba1 Cu1 3.8237(3) 1_565 ?
Ba1 Cu1 3.8237(3) 9_565 ?
Ba1 Cu1 3.8237(3) 25_655 ?
Ba1 Cu1 3.8237(3) 17_766 ?
Al1 P1 2.4230(8) 25 ?
Al1 P1 2.4230(8) 25_655 ?
Al1 P1 2.4230(8) 1_545 ?
Al1 P1 2.4230(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ba1 P1 180.00(4) . 17_776 ?
P1 Ba1 P1 67.65(4) . 17_666 ?
P1 Ba1 P1 112.35(4) 17_776 17_666 ?
P1 Ba1 P1 112.35(4) . 1_665 ?
P1 Ba1 P1 67.65(4) 17_776 1_665 ?
P1 Ba1 P1 180.0 17_666 1_665 ?
P1 Ba1 P1 108.051(19) . 17_676 ?
P1 Ba1 P1 71.949(19) 17_776 17_676 ?
P1 Ba1 P1 71.949(19) 17_666 17_676 ?
P1 Ba1 P1 108.051(19) 1_665 17_676 ?
P1 Ba1 P1 108.051(19) . 17_766 ?
P1 Ba1 P1 71.949(19) 17_776 17_766 ?
P1 Ba1 P1 71.949(19) 17_666 17_766 ?
P1 Ba1 P1 108.051(19) 1_665 17_766 ?
P1 Ba1 P1 112.35(4) 17_676 17_766 ?
P1 Ba1 P1 71.949(19) . 1_565 ?
P1 Ba1 P1 108.051(19) 17_776 1_565 ?
P1 Ba1 P1 108.051(19) 17_666 1_565 ?
P1 Ba1 P1 71.949(19) 1_665 1_565 ?
P1 Ba1 P1 67.65(4) 17_676 1_565 ?
P1 Ba1 P1 180.0 17_766 1_565 ?
P1 Ba1 P1 71.949(19) . 1_655 ?
P1 Ba1 P1 108.051(19) 17_776 1_655 ?
P1 Ba1 P1 108.051(19) 17_666 1_655 ?
P1 Ba1 P1 71.949(19) 1_665 1_655 ?
P1 Ba1 P1 180.0 17_676 1_655 ?
P1 Ba1 P1 67.65(4) 17_766 1_655 ?
P1 Ba1 P1 112.35(4) 1_565 1_655 ?
P1 Ba1 Cu1 38.777(16) . 1_565 ?
P1 Ba1 Cu1 141.223(16) 17_776 1_565 ?
P1 Ba1 Cu1 100.077(19) 17_666 1_565 ?
P1 Ba1 Cu1 79.923(19) 1_665 1_565 ?
P1 Ba1 Cu1 100.077(19) 17_676 1_565 ?
P1 Ba1 Cu1 141.223(16) 17_766 1_565 ?
P1 Ba1 Cu1 38.777(16) 1_565 1_565 ?
P1 Ba1 Cu1 79.923(19) 1_655 1_565 ?
P1 Ba1 Cu1 141.223(16) . 9_565 ?
P1 Ba1 Cu1 38.777(16) 17_776 9_565 ?
P1 Ba1 Cu1 79.923(19) 17_666 9_565 ?
P1 Ba1 Cu1 100.077(19) 1_665 9_565 ?
P1 Ba1 Cu1 38.777(16) 17_676 9_565 ?
P1 Ba1 Cu1 79.923(19) 17_766 9_565 ?
P1 Ba1 Cu1 100.077(19) 1_565 9_565 ?
P1 Ba1 Cu1 141.223(16) 1_655 9_565 ?
Cu1 Ba1 Cu1 137.320(6) 1_565 9_565 ?
P1 Ba1 Cu1 38.777(16) . 25_655 ?
P1 Ba1 Cu1 141.223(16) 17_776 25_655 ?
P1 Ba1 Cu1 100.077(19) 17_666 25_655 ?
P1 Ba1 Cu1 79.92(2) 1_665 25_655 ?
P1 Ba1 Cu1 141.223(16) 17_676 25_655 ?
P1 Ba1 Cu1 100.077(19) 17_766 25_655 ?
P1 Ba1 Cu1 79.923(19) 1_565 25_655 ?
P1 Ba1 Cu1 38.777(16) 1_655 25_655 ?
Cu1 Ba1 Cu1 42.680(6) 1_565 25_655 ?
Cu1 Ba1 Cu1 180.0 9_565 25_655 ?
P1 Ba1 Cu1 141.223(16) . 17_766 ?
P1 Ba1 Cu1 38.777(16) 17_776 17_766 ?
P1 Ba1 Cu1 79.923(19) 17_666 17_766 ?
P1 Ba1 Cu1 100.077(19) 1_665 17_766 ?
P1 Ba1 Cu1 79.923(19) 17_676 17_766 ?
P1 Ba1 Cu1 38.777(16) 17_766 17_766 ?
P1 Ba1 Cu1 141.223(16) 1_565 17_766 ?
P1 Ba1 Cu1 100.077(19) 1_655 17_766 ?
Cu1 Ba1 Cu1 180.0 1_565 17_766 ?
Cu1 Ba1 Cu1 42.680(6) 9_565 17_766 ?
Cu1 Ba1 Cu1 137.320(6) 25_655 17_766 ?
P1 Al1 P1 108.61(5) 25 25_655 ?
P1 Al1 P1 109.90(3) 25 1_545 ?
P1 Al1 P1 109.90(3) 25_655 1_545 ?
P1 Al1 P1 109.90(3) 25 . ?
P1 Al1 P1 109.90(3) 25_655 . ?
P1 Al1 P1 108.61(5) 1_545 . ?
P1 Al1 Cu1 125.049(13) 25 25_655 ?
P1 Al1 Cu1 54.951(13) 25_655 25_655 ?
P1 Al1 Cu1 125.049(13) 1_545 25_655 ?
P1 Al1 Cu1 54.951(13) . 25_655 ?
P1 Al1 Cu1 54.951(13) 25 25_545 ?
P1 Al1 Cu1 125.049(13) 25_655 25_545 ?
P1 Al1 Cu1 54.951(13) 1_545 25_545 ?
P1 Al1 Cu1 125.049(13) . 25_545 ?
Cu1 Al1 Cu1 180.0 25_655 25_545 ?
P1 Al1 Cu1 54.951(13) 25 25 ?
P1 Al1 Cu1 125.049(13) 25_655 25 ?
P1 Al1 Cu1 125.049(13) 1_545 25 ?
P1 Al1 Cu1 54.951(13) . 25 ?
Cu1 Al1 Cu1 90.0 25_655 25 ?
Cu1 Al1 Cu1 90.0 25_545 25 ?
P1 Al1 Cu1 125.049(13) 25 25_645 ?
P1 Al1 Cu1 54.951(13) 25_655 25_645 ?
P1 Al1 Cu1 54.951(13) 1_545 25_645 ?
P1 Al1 Cu1 125.049(13) . 25_645 ?
Cu1 Al1 Cu1 90.0 25_655 25_645 ?
Cu1 Al1 Cu1 90.0 25_545 25_645 ?
Cu1 Al1 Cu1 180.0 25 25_645 ?
P1 Al1 Ba1 59.98(2) 25 9_434 ?
P1 Al1 Ba1 59.98(2) 25_655 9_434 ?
P1 Al1 Ba1 94.72(3) 1_545 9_434 ?
P1 Al1 Ba1 156.67(3) . 9_434 ?
Cu1 Al1 Ba1 111.340(3) 25_655 9_434 ?
Cu1 Al1 Ba1 68.660(3) 25_545 9_434 ?
Cu1 Al1 Ba1 111.340(3) 25 9_434 ?
Cu1 Al1 Ba1 68.660(3) 25_645 9_434 ?
P1 Al1 Ba1 156.67(3) 25 1_545 ?
P1 Al1 Ba1 94.72(3) 25_655 1_545 ?
P1 Al1 Ba1 59.98(2) 1_545 1_545 ?
P1 Al1 Ba1 59.98(2) . 1_545 ?
Cu1 Al1 Ba1 68.660(3) 25_655 1_545 ?
Cu1 Al1 Ba1 111.340(3) 25_545 1_545 ?
Cu1 Al1 Ba1 111.340(3) 25 1_545 ?
Cu1 Al1 Ba1 68.660(3) 25_645 1_545 ?
Ba1 Al1 Ba1 137.320(6) 9_434 1_545 ?
P1 Al1 Ba1 94.72(3) 25 1_445 ?
P1 Al1 Ba1 156.67(3) 25_655 1_445 ?
P1 Al1 Ba1 59.98(2) 1_545 1_445 ?
P1 Al1 Ba1 59.98(2) . 1_445 ?
Cu1 Al1 Ba1 111.340(3) 25_655 1_445 ?
Cu1 Al1 Ba1 68.660(3) 25_545 1_445 ?
Cu1 Al1 Ba1 68.660(3) 25 1_445 ?
Cu1 Al1 Ba1 111.340(3) 25_645 1_445 ?
Ba1 Al1 Ba1 137.320(6) 9_434 1_445 ?
Ba1 Al1 Ba1 61.947(9) 1_545 1_445 ?
P1 Al1 Ba1 59.98(2) 25 9_444 ?
P1 Al1 Ba1 59.98(2) 25_655 9_444 ?
P1 Al1 Ba1 156.67(3) 1_545 9_444 ?
P1 Al1 Ba1 94.72(3) . 9_444 ?
Cu1 Al1 Ba1 68.660(3) 25_655 9_444 ?
Cu1 Al1 Ba1 111.340(3) 25_545 9_444 ?
Cu1 Al1 Ba1 68.660(4) 25 9_444 ?
Cu1 Al1 Ba1 111.340(4) 25_645 9_444 ?
Ba1 Al1 Ba1 61.947(9) 9_434 9_444 ?
Ba1 Al1 Ba1 137.320(6) 1_545 9_444 ?
Ba1 Al1 Ba1 137.320(6) 1_445 9_444 ?
Cu1 P1 Al1 70.10(3) 25 . ?
Cu1 P1 Cu1 108.61(5) 25 25_655 ?
Al1 P1 Cu1 70.10(3) . 25_655 ?
Cu1 P1 Cu1 70.10(3) 25 1_565 ?
Al1 P1 Cu1 108.61(5) . 1_565 ?
Cu1 P1 Cu1 70.10(3) 25_655 1_565 ?
Cu1 P1 Ba1 143.308(2) 25 . ?
Al1 P1 Ba1 143.308(2) . . ?
Cu1 P1 Ba1 81.240(9) 25_655 . ?
Cu1 P1 Ba1 81.240(9) 1_565 . ?
Cu1 P1 Ba1 81.240(9) 25 1_445 ?
Al1 P1 Ba1 81.240(9) . 1_445 ?
Cu1 P1 Ba1 143.308(2) 25_655 1_445 ?
Cu1 P1 Ba1 143.308(2) 1_565 1_445 ?
Ba1 P1 Ba1 112.35(4) . 1_445 ?
Cu1 P1 Ba1 143.308(2) 25 1_545 ?
Al1 P1 Ba1 81.240(9) . 1_545 ?
Cu1 P1 Ba1 81.240(9) 25_655 1_545 ?
Cu1 P1 Ba1 143.308(2) 1_565 1_545 ?
Ba1 P1 Ba1 71.949(19) . 1_545 ?
Ba1 P1 Ba1 71.949(19) 1_445 1_545 ?
Cu1 P1 Ba1 81.240(9) 25 1_455 ?
Al1 P1 Ba1 143.308(2) . 1_455 ?
Cu1 P1 Ba1 143.308(2) 25_655 1_455 ?
Cu1 P1 Ba1 81.240(9) 1_565 1_455 ?
Ba1 P1 Ba1 71.949(19) . 1_455 ?
Ba1 P1 Ba1 71.949(19) 1_445 1_455 ?
Ba1 P1 Ba1 112.35(4) 1_545 1_455 ?

_refine_diff_density_max         1.097
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.254



_exptl_crystal_recrystallization_method 'From Sn-flux'
_exptl_crystal_preparation       Thermoelectricity
####################################################################### 
# 
# 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_I4mmm_b
_database_code_depnum_ccdc_archive 'CCDC 2285845'
loop_
_audit_author_name
_audit_author_address
'Arka Sarkar'
;Iowa State University
United States of America
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Barium copper indium phosphide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Cu1.14 In0.86 P2'
_chemical_formula_weight         370.20

# start Validation Reply Form
_vrf_PLAT971_I4mmm_b             
;
PROBLEM: Check Calcd Resid. Dens. 0.77Ang From Ba11 2.54 eA-3
RESPONSE: The Ba1/Ba11 split site was refined isotropically.
Hence, the resulting residual electron density near Ba11 was observed.
;


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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   4.0773(4)
_cell_length_b                   4.0773(4)
_cell_length_c                   13.451(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     223.61(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4322
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      33.2

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.498
_exptl_crystal_F_000             322
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    18.975
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture with PHOTON detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4322
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         33.240
_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             161
_reflns_number_gt                153
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0264P)²+4.2647P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         161
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_restrained_S_all      1.304
_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 0.000000 0.000000 0.000000 0.0103(3) Uiso 0.82(2) 16 d S . P . .
Ba11 Ba 0.000000 0.000000 0.021(2) 0.0103(3) Uiso 0.091(12) 8 d S . P . .
In1 In -0.500000 0.000000 0.250000 0.0184(4) Uani 0.427(12) 8 d S T P . .
Cu1 Cu -0.500000 0.000000 0.250000 0.0184(4) Uani 0.573(12) 8 d S T P . .
P1 P -0.500000 -0.500000 -0.1330(2) 0.0131(5) Uani 1 8 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 Ba11 0.28(3) 17 ?
Ba1 P1 3.3929(16) 17 ?
Ba1 P1 3.3929(16) . ?
Ba1 P1 3.3929(16) 17_455 ?
Ba1 P1 3.3929(16) 17_545 ?
Ba1 P1 3.3929(16) 17_445 ?
Ba1 P1 3.3929(16) 1_665 ?
Ba1 P1 3.3929(16) 1_565 ?
Ba1 P1 3.3929(16) 1_655 ?
Ba1 In1 3.9324(5) 25_455 ?
Ba1 In1 3.9324(5) 17_455 ?
Ba1 In1 3.9324(5) 9_544 ?
Ba11 Ba11 0.55(5) 17 ?
Ba11 P1 3.256(13) 17 ?
Ba11 P1 3.256(13) 17_445 ?
Ba11 P1 3.256(13) 17_455 ?
Ba11 P1 3.256(13) 17_545 ?
Ba11 P1 3.546(16) . ?
Ba11 P1 3.546(16) 1_565 ?
Ba11 P1 3.546(16) 1_655 ?
Ba11 P1 3.546(16) 1_665 ?
Ba11 In1 3.70(2) 25_455 ?
Ba11 In1 3.70(2) 1_655 ?
In1 P1 2.5755(18) 17_445 ?
In1 P1 2.5755(18) 9 ?
In1 P1 2.5755(18) 17_455 ?
In1 P1 2.5755(18) 9_455 ?
In1 In1 2.8831(2) 25_455 ?
In1 In1 2.8831(2) 25_345 ?
In1 In1 2.8831(2) 25_355 ?
In1 In1 2.8831(2) 25_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
Ba11 Ba1 P1 121.82(4) 17 17 ?
Ba11 Ba1 P1 58.18(4) 17 . ?
P1 Ba1 P1 180.00(8) 17 . ?
Ba11 Ba1 P1 121.82(4) 17 17_455 ?
P1 Ba1 P1 73.86(4) 17 17_455 ?
P1 Ba1 P1 106.14(4) . 17_455 ?
Ba11 Ba1 P1 121.82(4) 17 17_545 ?
P1 Ba1 P1 73.86(4) 17 17_545 ?
P1 Ba1 P1 106.14(4) . 17_545 ?
P1 Ba1 P1 116.37(9) 17_455 17_545 ?
Ba11 Ba1 P1 121.82(4) 17 17_445 ?
P1 Ba1 P1 116.37(8) 17 17_445 ?
P1 Ba1 P1 63.63(8) . 17_445 ?
P1 Ba1 P1 73.86(4) 17_455 17_445 ?
P1 Ba1 P1 73.86(4) 17_545 17_445 ?
Ba11 Ba1 P1 58.18(4) 17 1_665 ?
P1 Ba1 P1 63.63(8) 17 1_665 ?
P1 Ba1 P1 116.37(8) . 1_665 ?
P1 Ba1 P1 106.14(4) 17_455 1_665 ?
P1 Ba1 P1 106.14(4) 17_545 1_665 ?
P1 Ba1 P1 180.0 17_445 1_665 ?
Ba11 Ba1 P1 58.18(4) 17 1_565 ?
P1 Ba1 P1 106.14(4) 17 1_565 ?
P1 Ba1 P1 73.86(4) . 1_565 ?
P1 Ba1 P1 63.63(9) 17_455 1_565 ?
P1 Ba1 P1 180.0 17_545 1_565 ?
P1 Ba1 P1 106.14(4) 17_445 1_565 ?
P1 Ba1 P1 73.86(4) 1_665 1_565 ?
Ba11 Ba1 P1 58.18(4) 17 1_655 ?
P1 Ba1 P1 106.14(4) 17 1_655 ?
P1 Ba1 P1 73.86(4) . 1_655 ?
P1 Ba1 P1 180.0 17_455 1_655 ?
P1 Ba1 P1 63.63(9) 17_545 1_655 ?
P1 Ba1 P1 106.14(4) 17_445 1_655 ?
P1 Ba1 P1 73.86(4) 1_665 1_655 ?
P1 Ba1 P1 116.37(9) 1_565 1_655 ?
Ba11 Ba1 In1 148.773(4) 17 25_455 ?
P1 Ba1 In1 40.33(3) 17 25_455 ?
P1 Ba1 In1 139.67(3) . 25_455 ?
P1 Ba1 In1 40.33(3) 17_455 25_455 ?
P1 Ba1 In1 81.99(4) 17_545 25_455 ?
P1 Ba1 In1 81.99(4) 17_445 25_455 ?
P1 Ba1 In1 98.01(4) 1_665 25_455 ?
P1 Ba1 In1 98.01(4) 1_565 25_455 ?
P1 Ba1 In1 139.67(3) 1_655 25_455 ?
Ba11 Ba1 In1 31.227(4) 17 17_455 ?
P1 Ba1 In1 139.67(3) 17 17_455 ?
P1 Ba1 In1 40.33(3) . 17_455 ?
P1 Ba1 In1 98.01(4) 17_455 17_455 ?
P1 Ba1 In1 139.67(3) 17_545 17_455 ?
P1 Ba1 In1 98.01(4) 17_445 17_455 ?
P1 Ba1 In1 81.99(4) 1_665 17_455 ?
P1 Ba1 In1 40.33(3) 1_565 17_455 ?
P1 Ba1 In1 81.99(4) 1_655 17_455 ?
In1 Ba1 In1 136.990(6) 25_455 17_455 ?
Ba11 Ba1 In1 31.227(4) 17 9_544 ?
P1 Ba1 In1 139.67(3) 17 9_544 ?
P1 Ba1 In1 40.33(3) . 9_544 ?
P1 Ba1 In1 139.67(3) 17_455 9_544 ?
P1 Ba1 In1 98.01(4) 17_545 9_544 ?
P1 Ba1 In1 98.01(4) 17_445 9_544 ?
P1 Ba1 In1 81.99(4) 1_665 9_544 ?
P1 Ba1 In1 81.99(4) 1_565 9_544 ?
P1 Ba1 In1 40.33(3) 1_655 9_544 ?
In1 Ba1 In1 180.0 25_455 9_544 ?
In1 Ba1 In1 43.010(6) 17_455 9_544 ?
Ba11 Ba11 P1 117.7(4) 17 17 ?
Ba11 Ba11 P1 117.7(4) 17 17_445 ?
P1 Ba11 P1 124.6(9) 17 17_445 ?
Ba11 Ba11 P1 117.7(4) 17 17_455 ?
P1 Ba11 P1 77.5(4) 17 17_455 ?
P1 Ba11 P1 77.5(4) 17_445 17_455 ?
Ba11 Ba11 P1 117.7(4) 17 17_545 ?
P1 Ba11 P1 77.5(4) 17 17_545 ?
P1 Ba11 P1 77.5(4) 17_445 17_545 ?
P1 Ba11 P1 124.6(9) 17_455 17_545 ?
Ba11 Ba11 P1 54.4(4) 17 . ?
P1 Ba11 P1 172.1(8) 17 . ?
P1 Ba11 P1 63.30(11) 17_445 . ?
P1 Ba11 P1 105.70(10) 17_455 . ?
P1 Ba11 P1 105.70(10) 17_545 . ?
Ba11 Ba11 P1 54.4(4) 17 1_565 ?
P1 Ba11 P1 105.70(10) 17 1_565 ?
P1 Ba11 P1 105.70(10) 17_445 1_565 ?
P1 Ba11 P1 63.30(11) 17_455 1_565 ?
P1 Ba11 P1 172.1(8) 17_545 1_565 ?
P1 Ba11 P1 70.2(4) . 1_565 ?
Ba11 Ba11 P1 54.4(4) 17 1_655 ?
P1 Ba11 P1 105.70(10) 17 1_655 ?
P1 Ba11 P1 105.70(10) 17_445 1_655 ?
P1 Ba11 P1 172.1(8) 17_455 1_655 ?
P1 Ba11 P1 63.30(11) 17_545 1_655 ?
P1 Ba11 P1 70.2(4) . 1_655 ?
P1 Ba11 P1 108.8(7) 1_565 1_655 ?
Ba11 Ba11 P1 54.4(4) 17 1_665 ?
P1 Ba11 P1 63.30(11) 17 1_665 ?
P1 Ba11 P1 172.1(8) 17_445 1_665 ?
P1 Ba11 P1 105.70(10) 17_455 1_665 ?
P1 Ba11 P1 105.70(10) 17_545 1_665 ?
P1 Ba11 P1 108.8(7) . 1_665 ?
P1 Ba11 P1 70.2(4) 1_565 1_665 ?
P1 Ba11 P1 70.2(4) 1_655 1_665 ?
Ba11 Ba11 In1 146.6(2) 17 25_455 ?
P1 Ba11 In1 42.9(3) 17 25_455 ?
P1 Ba11 In1 87.6(6) 17_445 25_455 ?
P1 Ba11 In1 42.9(3) 17_455 25_455 ?
P1 Ba11 In1 87.6(6) 17_545 25_455 ?
P1 Ba11 In1 143.4(3) . 25_455 ?
P1 Ba11 In1 99.73(14) 1_565 25_455 ?
P1 Ba11 In1 143.4(3) 1_655 25_455 ?
P1 Ba11 In1 99.73(14) 1_665 25_455 ?
Ba11 Ba11 In1 146.6(2) 17 1_655 ?
P1 Ba11 In1 42.9(3) 17 1_655 ?
P1 Ba11 In1 87.6(6) 17_445 1_655 ?
P1 Ba11 In1 87.6(6) 17_455 1_655 ?
P1 Ba11 In1 42.9(3) 17_545 1_655 ?
P1 Ba11 In1 143.4(3) . 1_655 ?
P1 Ba11 In1 143.4(3) 1_565 1_655 ?
P1 Ba11 In1 99.73(14) 1_655 1_655 ?
P1 Ba11 In1 99.73(14) 1_665 1_655 ?
In1 Ba11 In1 45.9(3) 25_455 1_655 ?
P1 In1 P1 111.93(5) 17_445 9 ?
P1 In1 P1 104.66(10) 17_445 17_455 ?
P1 In1 P1 111.93(5) 9 17_455 ?
P1 In1 P1 111.93(5) 17_445 9_455 ?
P1 In1 P1 104.66(10) 9 9_455 ?
P1 In1 P1 111.93(5) 17_455 9_455 ?
P1 In1 In1 124.04(3) 17_445 25_455 ?
P1 In1 In1 55.96(3) 9 25_455 ?
P1 In1 In1 55.96(3) 17_455 25_455 ?
P1 In1 In1 124.04(3) 9_455 25_455 ?
P1 In1 In1 55.96(3) 17_445 25_345 ?
P1 In1 In1 124.04(3) 9 25_345 ?
P1 In1 In1 124.04(3) 17_455 25_345 ?
P1 In1 In1 55.96(3) 9_455 25_345 ?
In1 In1 In1 180.0 25_455 25_345 ?
P1 In1 In1 124.04(3) 17_445 25_355 ?
P1 In1 In1 124.04(3) 9 25_355 ?
P1 In1 In1 55.96(3) 17_455 25_355 ?
P1 In1 In1 55.96(3) 9_455 25_355 ?
In1 In1 In1 90.0 25_455 25_355 ?
In1 In1 In1 90.0 25_345 25_355 ?
P1 In1 In1 55.96(3) 17_445 25_445 ?
P1 In1 In1 55.96(3) 9 25_445 ?
P1 In1 In1 124.04(3) 17_455 25_445 ?
P1 In1 In1 124.04(3) 9_455 25_445 ?
In1 In1 In1 90.0 25_455 25_445 ?
In1 In1 In1 90.0 25_345 25_445 ?
In1 In1 In1 180.0 25_355 25_445 ?
P1 In1 Ba11 59.34(10) 17_445 . ?
P1 In1 Ba11 94.2(2) 9 . ?
P1 In1 Ba11 59.34(10) 17_455 . ?
P1 In1 Ba11 161.1(2) 9_455 . ?
In1 In1 Ba11 67.06(15) 25_455 . ?
In1 In1 Ba11 112.94(15) 25_345 . ?
In1 In1 Ba11 112.94(15) 25_355 . ?
In1 In1 Ba11 67.06(15) 25_445 . ?
P1 In1 Ba11 59.34(10) 17_445 1_455 ?
P1 In1 Ba11 161.1(2) 9 1_455 ?
P1 In1 Ba11 59.34(10) 17_455 1_455 ?
P1 In1 Ba11 94.2(2) 9_455 1_455 ?
In1 In1 Ba11 112.94(15) 25_455 1_455 ?
In1 In1 Ba11 67.06(15) 25_345 1_455 ?
In1 In1 Ba11 67.06(15) 25_355 1_455 ?
In1 In1 Ba11 112.94(15) 25_445 1_455 ?
Ba11 In1 Ba11 66.9(5) . 1_455 ?
P1 In1 Ba11 161.1(2) 17_445 25_455 ?
P1 In1 Ba11 59.34(10) 9 25_455 ?
P1 In1 Ba11 94.2(2) 17_455 25_455 ?
P1 In1 Ba11 59.34(10) 9_455 25_455 ?
In1 In1 Ba11 67.06(15) 25_455 25_455 ?
In1 In1 Ba11 112.94(15) 25_345 25_455 ?
In1 In1 Ba11 67.06(15) 25_355 25_455 ?
In1 In1 Ba11 112.94(15) 25_445 25_455 ?
Ba11 In1 Ba11 134.1(3) . 25_455 ?
Ba11 In1 Ba11 134.1(3) 1_455 25_455 ?
P1 In1 Ba11 94.2(2) 17_445 25_445 ?
P1 In1 Ba11 59.34(10) 9 25_445 ?
P1 In1 Ba11 161.1(2) 17_455 25_445 ?
P1 In1 Ba11 59.34(10) 9_455 25_445 ?
In1 In1 Ba11 112.94(15) 25_455 25_445 ?
In1 In1 Ba11 67.06(15) 25_345 25_445 ?
In1 In1 Ba11 112.94(15) 25_355 25_445 ?
In1 In1 Ba11 67.06(15) 25_445 25_445 ?
Ba11 In1 Ba11 134.1(3) . 25_445 ?
Ba11 In1 Ba11 134.1(3) 1_455 25_445 ?
Ba11 In1 Ba11 66.9(5) 25_455 25_445 ?
In1 P1 In1 68.07(5) 17_445 9_444 ?
In1 P1 In1 104.66(10) 17_445 17_455 ?
In1 P1 In1 68.07(5) 9_444 17_455 ?
In1 P1 In1 68.07(5) 17_445 9_544 ?
In1 P1 In1 104.66(10) 9_444 9_544 ?
In1 P1 In1 68.07(5) 17_455 9_544 ?
In1 P1 Ba11 141.22(19) 17_445 17 ?
In1 P1 Ba11 141.22(19) 9_444 17 ?
In1 P1 Ba11 77.8(3) 17_455 17 ?
In1 P1 Ba11 77.8(3) 9_544 17 ?
In1 P1 Ba11 77.8(3) 17_445 17_445 ?
In1 P1 Ba11 77.8(3) 9_444 17_445 ?
In1 P1 Ba11 141.22(19) 17_455 17_445 ?
In1 P1 Ba11 141.22(19) 9_544 17_445 ?
Ba11 P1 Ba11 124.6(9) 17 17_445 ?
In1 P1 Ba11 141.22(19) 17_445 17_455 ?
In1 P1 Ba11 77.8(3) 9_444 17_455 ?
In1 P1 Ba11 77.8(3) 17_455 17_455 ?
In1 P1 Ba11 141.22(19) 9_544 17_455 ?
Ba11 P1 Ba11 77.5(4) 17 17_455 ?
Ba11 P1 Ba11 77.5(4) 17_445 17_455 ?
In1 P1 Ba11 77.8(3) 17_445 17_545 ?
In1 P1 Ba11 141.22(19) 9_444 17_545 ?
In1 P1 Ba11 141.22(19) 17_455 17_545 ?
In1 P1 Ba11 77.8(3) 9_544 17_545 ?
Ba11 P1 Ba11 77.5(4) 17 17_545 ?
Ba11 P1 Ba11 77.5(4) 17_445 17_545 ?
Ba11 P1 Ba11 124.6(9) 17_455 17_545 ?
In1 P1 Ba1 142.919(12) 17_445 . ?
In1 P1 Ba1 142.919(12) 9_444 . ?
In1 P1 Ba1 81.175(10) 17_455 . ?
In1 P1 Ba1 81.175(10) 9_544 . ?
Ba11 P1 Ba1 4.1(4) 17 . ?
Ba11 P1 Ba1 120.5(4) 17_445 . ?
Ba11 P1 Ba1 75.8(2) 17_455 . ?
Ba11 P1 Ba1 75.8(2) 17_545 . ?
In1 P1 Ba1 81.175(10) 17_445 1_445 ?
In1 P1 Ba1 81.175(10) 9_444 1_445 ?
In1 P1 Ba1 142.919(12) 17_455 1_445 ?
In1 P1 Ba1 142.919(12) 9_544 1_445 ?
Ba11 P1 Ba1 120.5(4) 17 1_445 ?
Ba11 P1 Ba1 4.1(4) 17_445 1_445 ?
Ba11 P1 Ba1 75.8(2) 17_455 1_445 ?
Ba11 P1 Ba1 75.8(2) 17_545 1_445 ?
Ba1 P1 Ba1 116.37(9) . 1_445 ?
In1 P1 Ba1 81.175(10) 17_445 1_545 ?
In1 P1 Ba1 142.919(12) 9_444 1_545 ?
In1 P1 Ba1 142.919(12) 17_455 1_545 ?
In1 P1 Ba1 81.175(10) 9_544 1_545 ?
Ba11 P1 Ba1 75.8(2) 17 1_545 ?
Ba11 P1 Ba1 75.8(2) 17_445 1_545 ?
Ba11 P1 Ba1 120.5(4) 17_455 1_545 ?
Ba11 P1 Ba1 4.1(4) 17_545 1_545 ?
Ba1 P1 Ba1 73.86(4) . 1_545 ?
Ba1 P1 Ba1 73.86(4) 1_445 1_545 ?
In1 P1 Ba1 142.919(12) 17_445 1_455 ?
In1 P1 Ba1 81.175(10) 9_444 1_455 ?
In1 P1 Ba1 81.175(10) 17_455 1_455 ?
In1 P1 Ba1 142.919(12) 9_544 1_455 ?
Ba11 P1 Ba1 75.8(2) 17 1_455 ?
Ba11 P1 Ba1 75.8(2) 17_445 1_455 ?
Ba11 P1 Ba1 4.1(4) 17_455 1_455 ?
Ba11 P1 Ba1 120.5(4) 17_545 1_455 ?
Ba1 P1 Ba1 73.86(4) . 1_455 ?
Ba1 P1 Ba1 73.86(4) 1_445 1_455 ?
Ba1 P1 Ba1 116.37(9) 1_545 1_455 ?

_refine_diff_density_max         2.626
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.329



_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# 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_I4mmm
_database_code_depnum_ccdc_archive 'CCDC 2285844'
loop_
_audit_author_name
_audit_author_address
'Arka Sarkar'
;Iowa State University
United States of America
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Barium copper gallium phosphide'
_chemical_name_common            ?
_chemical_melting_point          1336
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba Cu1.33 Ga0.67 P2'
_chemical_formula_weight         330.50

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 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'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   3.9572(8)
_cell_length_b                   3.9572(8)
_cell_length_c                   13.057(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     204.46(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    729
_cell_measurement_theta_min      5.38
_cell_measurement_theta_max      33.3

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.368
_exptl_crystal_F_000             291
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    21.306
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture with PHOTON detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            729
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.384
_diffrn_reflns_theta_max         33.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             147
_reflns_number_gt                136
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0268P)²+0.7449P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         147
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_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 0.000000 0.000000 0.000000 0.0062(2) Uiso 0.893(11) 16 d S . P . .
Ba11 Ba 0.000000 0.000000 0.026(2) 0.0062(2) Uiso 0.054(6) 8 d S . P . .
Cu1 Cu -0.500000 0.000000 0.250000 0.0109(5) Uani 0.66(9) 8 d S T P . .
Ga1 Ga -0.500000 0.000000 0.250000 0.0109(5) Uani 0.34(9) 8 d S T P . .
P1 P -0.500000 -0.500000 -0.14055(19) 0.0099(4) Uani 1 8 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 Ba11 0.34(3) 17 ?
Ba1 P1 3.3462(14) 17 ?
Ba1 P1 3.3462(14) 17_445 ?
Ba1 P1 3.3462(14) 1_665 ?
Ba1 P1 3.3462(14) 17_455 ?
Ba1 P1 3.3462(14) 17_545 ?
Ba1 P1 3.3462(14) 1_565 ?
Ba1 P1 3.3462(14) 1_655 ?
Ba1 P1 3.3463(14) . ?
Ba1 Cu1 3.8170(7) 25_455 ?
Ba1 Cu1 3.8170(7) 17_455 ?
Ba1 Cu1 3.8170(7) 9_544 ?
Ba11 Ba11 0.68(6) 17 ?
Ba11 P1 3.172(13) 17 ?
Ba11 P1 3.172(13) 17_445 ?
Ba11 P1 3.172(13) 17_455 ?
Ba11 P1 3.172(13) 17_545 ?
Ba11 Cu1 3.53(2) 25_455 ?
Ba11 Cu1 3.53(2) 1_655 ?
Ba11 Cu1 3.53(2) 25_445 ?
Ba11 Cu1 3.53(2) . ?
Ba11 P1 3.544(17) 1_565 ?
Ba11 P1 3.544(17) 1_655 ?
Cu1 P1 2.4407(15) 17_445 ?
Cu1 P1 2.4407(15) 9 ?
Cu1 P1 2.4407(15) 17_455 ?
Cu1 P1 2.4407(15) 9_455 ?
Cu1 Cu1 2.7982(6) 25_455 ?
Cu1 Cu1 2.7982(6) 25_345 ?
Cu1 Cu1 2.7982(6) 25_355 ?
Cu1 Cu1 2.7982(6) 25_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
Ba11 Ba1 P1 123.26(4) 17 17 ?
Ba11 Ba1 P1 123.26(4) 17 17_445 ?
P1 Ba1 P1 113.48(7) 17 17_445 ?
Ba11 Ba1 P1 56.74(4) 17 1_665 ?
P1 Ba1 P1 66.52(7) 17 1_665 ?
P1 Ba1 P1 180.0 17_445 1_665 ?
Ba11 Ba1 P1 123.26(4) 17 17_455 ?
P1 Ba1 P1 72.50(3) 17 17_455 ?
P1 Ba1 P1 72.50(3) 17_445 17_455 ?
P1 Ba1 P1 107.50(3) 1_665 17_455 ?
Ba11 Ba1 P1 123.26(4) 17 17_545 ?
P1 Ba1 P1 72.50(3) 17 17_545 ?
P1 Ba1 P1 72.50(3) 17_445 17_545 ?
P1 Ba1 P1 107.50(3) 1_665 17_545 ?
P1 Ba1 P1 113.48(7) 17_455 17_545 ?
Ba11 Ba1 P1 56.74(4) 17 1_565 ?
P1 Ba1 P1 107.50(3) 17 1_565 ?
P1 Ba1 P1 107.50(3) 17_445 1_565 ?
P1 Ba1 P1 72.50(3) 1_665 1_565 ?
P1 Ba1 P1 66.52(7) 17_455 1_565 ?
P1 Ba1 P1 180.0 17_545 1_565 ?
Ba11 Ba1 P1 56.74(4) 17 1_655 ?
P1 Ba1 P1 107.50(3) 17 1_655 ?
P1 Ba1 P1 107.50(3) 17_445 1_655 ?
P1 Ba1 P1 72.50(3) 1_665 1_655 ?
P1 Ba1 P1 180.0 17_455 1_655 ?
P1 Ba1 P1 66.52(7) 17_545 1_655 ?
P1 Ba1 P1 113.48(7) 1_565 1_655 ?
Ba11 Ba1 P1 56.74(4) 17 . ?
P1 Ba1 P1 180.0 17 . ?
P1 Ba1 P1 66.52(7) 17_445 . ?
P1 Ba1 P1 113.48(7) 1_665 . ?
P1 Ba1 P1 107.50(3) 17_455 . ?
P1 Ba1 P1 107.50(3) 17_545 . ?
P1 Ba1 P1 72.50(3) 1_565 . ?
P1 Ba1 P1 72.50(3) 1_655 . ?
Ba11 Ba1 Cu1 148.778(8) 17 25_455 ?
P1 Ba1 Cu1 39.15(3) 17 25_455 ?
P1 Ba1 Cu1 80.65(4) 17_445 25_455 ?
P1 Ba1 Cu1 99.35(4) 1_665 25_455 ?
P1 Ba1 Cu1 39.15(3) 17_455 25_455 ?
P1 Ba1 Cu1 80.65(4) 17_545 25_455 ?
P1 Ba1 Cu1 99.35(4) 1_565 25_455 ?
P1 Ba1 Cu1 140.85(3) 1_655 25_455 ?
P1 Ba1 Cu1 140.85(3) . 25_455 ?
Ba11 Ba1 Cu1 31.222(8) 17 17_455 ?
P1 Ba1 Cu1 140.85(3) 17 17_455 ?
P1 Ba1 Cu1 99.35(4) 17_445 17_455 ?
P1 Ba1 Cu1 80.65(4) 1_665 17_455 ?
P1 Ba1 Cu1 99.35(4) 17_455 17_455 ?
P1 Ba1 Cu1 140.85(3) 17_545 17_455 ?
P1 Ba1 Cu1 39.15(3) 1_565 17_455 ?
P1 Ba1 Cu1 80.65(4) 1_655 17_455 ?
P1 Ba1 Cu1 39.15(3) . 17_455 ?
Cu1 Ba1 Cu1 136.996(10) 25_455 17_455 ?
Ba11 Ba1 Cu1 31.222(8) 17 9_544 ?
P1 Ba1 Cu1 140.85(3) 17 9_544 ?
P1 Ba1 Cu1 99.35(4) 17_445 9_544 ?
P1 Ba1 Cu1 80.65(4) 1_665 9_544 ?
P1 Ba1 Cu1 140.85(3) 17_455 9_544 ?
P1 Ba1 Cu1 99.35(4) 17_545 9_544 ?
P1 Ba1 Cu1 80.65(4) 1_565 9_544 ?
P1 Ba1 Cu1 39.15(3) 1_655 9_544 ?
P1 Ba1 Cu1 39.15(3) . 9_544 ?
Cu1 Ba1 Cu1 180.0 25_455 9_544 ?
Cu1 Ba1 Cu1 43.004(10) 17_455 9_544 ?
Ba11 Ba11 P1 118.1(5) 17 17 ?
Ba11 Ba11 P1 118.1(5) 17 17_445 ?
P1 Ba11 P1 123.8(9) 17 17_445 ?
Ba11 Ba11 P1 118.1(5) 17 17_455 ?
P1 Ba11 P1 77.2(4) 17 17_455 ?
P1 Ba11 P1 77.2(4) 17_445 17_455 ?
Ba11 Ba11 P1 118.1(5) 17 17_545 ?
P1 Ba11 P1 77.2(4) 17 17_545 ?
P1 Ba11 P1 77.2(4) 17_445 17_545 ?
P1 Ba11 P1 123.8(9) 17_455 17_545 ?
Ba11 Ba11 Cu1 145.9(3) 17 25_455 ?
P1 Ba11 Cu1 42.3(3) 17 25_455 ?
P1 Ba11 Cu1 87.7(6) 17_445 25_455 ?
P1 Ba11 Cu1 42.3(3) 17_455 25_455 ?
P1 Ba11 Cu1 87.7(6) 17_545 25_455 ?
Ba11 Ba11 Cu1 145.9(3) 17 1_655 ?
P1 Ba11 Cu1 42.3(3) 17 1_655 ?
P1 Ba11 Cu1 87.7(6) 17_445 1_655 ?
P1 Ba11 Cu1 87.7(6) 17_455 1_655 ?
P1 Ba11 Cu1 42.3(3) 17_545 1_655 ?
Cu1 Ba11 Cu1 46.7(3) 25_455 1_655 ?
Ba11 Ba11 Cu1 145.9(3) 17 25_445 ?
P1 Ba11 Cu1 87.7(6) 17 25_445 ?
P1 Ba11 Cu1 42.3(3) 17_445 25_445 ?
P1 Ba11 Cu1 87.7(6) 17_455 25_445 ?
P1 Ba11 Cu1 42.3(3) 17_545 25_445 ?
Cu1 Ba11 Cu1 68.2(5) 25_455 25_445 ?
Cu1 Ba11 Cu1 46.7(3) 1_655 25_445 ?
Ba11 Ba11 Cu1 145.9(3) 17 . ?
P1 Ba11 Cu1 87.7(6) 17 . ?
P1 Ba11 Cu1 42.3(3) 17_445 . ?
P1 Ba11 Cu1 42.3(3) 17_455 . ?
P1 Ba11 Cu1 87.7(6) 17_545 . ?
Cu1 Ba11 Cu1 46.7(3) 25_455 . ?
Cu1 Ba11 Cu1 68.2(5) 1_655 . ?
Cu1 Ba11 Cu1 46.7(3) 25_445 . ?
Ba11 Ba11 P1 52.1(4) 17 1_565 ?
P1 Ba11 P1 106.81(12) 17 1_565 ?
P1 Ba11 P1 106.81(12) 17_445 1_565 ?
P1 Ba11 P1 65.97(12) 17_455 1_565 ?
P1 Ba11 P1 170.2(8) 17_545 1_565 ?
Cu1 Ba11 P1 101.27(12) 25_455 1_565 ?
Cu1 Ba11 P1 145.2(3) 1_655 1_565 ?
Cu1 Ba11 P1 145.2(3) 25_445 1_565 ?
Cu1 Ba11 P1 101.27(12) . 1_565 ?
Ba11 Ba11 P1 52.1(4) 17 1_655 ?
P1 Ba11 P1 106.81(12) 17 1_655 ?
P1 Ba11 P1 106.81(12) 17_445 1_655 ?
P1 Ba11 P1 170.2(8) 17_455 1_655 ?
P1 Ba11 P1 65.97(12) 17_545 1_655 ?
Cu1 Ba11 P1 145.2(3) 25_455 1_655 ?
Cu1 Ba11 P1 101.27(12) 1_655 1_655 ?
Cu1 Ba11 P1 101.27(12) 25_445 1_655 ?
Cu1 Ba11 P1 145.2(3) . 1_655 ?
P1 Ba11 P1 104.3(7) 1_565 1_655 ?
P1 Cu1 P1 110.05(5) 17_445 9 ?
P1 Cu1 P1 108.32(9) 17_445 17_455 ?
P1 Cu1 P1 110.05(5) 9 17_455 ?
P1 Cu1 P1 110.05(5) 17_445 9_455 ?
P1 Cu1 P1 108.32(9) 9 9_455 ?
P1 Cu1 P1 110.05(5) 17_455 9_455 ?
P1 Cu1 Cu1 124.98(2) 17_445 25_455 ?
P1 Cu1 Cu1 55.02(2) 9 25_455 ?
P1 Cu1 Cu1 55.02(2) 17_455 25_455 ?
P1 Cu1 Cu1 124.98(2) 9_455 25_455 ?
P1 Cu1 Cu1 55.02(2) 17_445 25_345 ?
P1 Cu1 Cu1 124.98(2) 9 25_345 ?
P1 Cu1 Cu1 124.98(2) 17_455 25_345 ?
P1 Cu1 Cu1 55.02(2) 9_455 25_345 ?
Cu1 Cu1 Cu1 180.0 25_455 25_345 ?
P1 Cu1 Cu1 124.98(2) 17_445 25_355 ?
P1 Cu1 Cu1 124.98(2) 9 25_355 ?
P1 Cu1 Cu1 55.02(2) 17_455 25_355 ?
P1 Cu1 Cu1 55.02(2) 9_455 25_355 ?
Cu1 Cu1 Cu1 90.0 25_455 25_355 ?
Cu1 Cu1 Cu1 90.0 25_345 25_355 ?
P1 Cu1 Cu1 55.02(2) 17_445 25_445 ?
P1 Cu1 Cu1 55.02(2) 9 25_445 ?
P1 Cu1 Cu1 124.98(2) 17_455 25_445 ?
P1 Cu1 Cu1 124.98(2) 9_455 25_445 ?
Cu1 Cu1 Cu1 90.0 25_455 25_445 ?
Cu1 Cu1 Cu1 90.0 25_345 25_445 ?
Cu1 Cu1 Cu1 180.0 25_355 25_445 ?
P1 Cu1 Ba11 60.99(10) 17_445 . ?
P1 Cu1 Ba11 91.8(3) 9 . ?
P1 Cu1 Ba11 60.99(10) 17_455 . ?
P1 Cu1 Ba11 159.9(3) 9_455 . ?
Cu1 Cu1 Ba11 66.65(16) 25_455 . ?
Cu1 Cu1 Ba11 113.35(16) 25_345 . ?
Cu1 Cu1 Ba11 113.35(16) 25_355 . ?
Cu1 Cu1 Ba11 66.65(16) 25_445 . ?
P1 Cu1 Ba11 60.99(10) 17_445 1_455 ?
P1 Cu1 Ba11 159.9(3) 9 1_455 ?
P1 Cu1 Ba11 60.99(10) 17_455 1_455 ?
P1 Cu1 Ba11 91.8(3) 9_455 1_455 ?
Cu1 Cu1 Ba11 113.35(16) 25_455 1_455 ?
Cu1 Cu1 Ba11 66.65(16) 25_345 1_455 ?
Cu1 Cu1 Ba11 66.65(16) 25_355 1_455 ?
Cu1 Cu1 Ba11 113.35(16) 25_445 1_455 ?
Ba11 Cu1 Ba11 68.2(5) . 1_455 ?
P1 Cu1 Ba11 159.9(3) 17_445 25_455 ?
P1 Cu1 Ba11 60.99(10) 9 25_455 ?
P1 Cu1 Ba11 91.8(3) 17_455 25_455 ?
P1 Cu1 Ba11 60.99(10) 9_455 25_455 ?
Cu1 Cu1 Ba11 66.65(16) 25_455 25_455 ?
Cu1 Cu1 Ba11 113.35(16) 25_345 25_455 ?
Cu1 Cu1 Ba11 66.65(16) 25_355 25_455 ?
Cu1 Cu1 Ba11 113.35(16) 25_445 25_455 ?
Ba11 Cu1 Ba11 133.3(3) . 25_455 ?
Ba11 Cu1 Ba11 133.3(3) 1_455 25_455 ?
P1 Cu1 Ba11 91.8(3) 17_445 25_445 ?
P1 Cu1 Ba11 60.99(10) 9 25_445 ?
P1 Cu1 Ba11 159.9(3) 17_455 25_445 ?
P1 Cu1 Ba11 60.99(10) 9_455 25_445 ?
Cu1 Cu1 Ba11 113.35(16) 25_455 25_445 ?
Cu1 Cu1 Ba11 66.65(16) 25_345 25_445 ?
Cu1 Cu1 Ba11 113.35(16) 25_355 25_445 ?
Cu1 Cu1 Ba11 66.65(16) 25_445 25_445 ?
Ba11 Cu1 Ba11 133.3(3) . 25_445 ?
Ba11 Cu1 Ba11 133.3(3) 1_455 25_445 ?
Ba11 Cu1 Ba11 68.2(5) 25_455 25_445 ?
Cu1 P1 Cu1 69.95(5) 17_445 9_444 ?
Cu1 P1 Cu1 108.32(9) 17_445 17_455 ?
Cu1 P1 Cu1 69.95(5) 9_444 17_455 ?
Cu1 P1 Cu1 69.95(5) 17_445 9_544 ?
Cu1 P1 Cu1 108.32(9) 9_444 9_544 ?
Cu1 P1 Cu1 69.95(5) 17_455 9_544 ?
Cu1 P1 Ba11 141.40(18) 17_445 17 ?
Cu1 P1 Ba11 141.40(18) 9_444 17 ?
Cu1 P1 Ba11 76.7(4) 17_455 17 ?
Cu1 P1 Ba11 76.7(4) 9_544 17 ?
Cu1 P1 Ba11 76.7(4) 17_445 17_445 ?
Cu1 P1 Ba11 76.7(4) 9_444 17_445 ?
Cu1 P1 Ba11 141.40(18) 17_455 17_445 ?
Cu1 P1 Ba11 141.40(18) 9_544 17_445 ?
Ba11 P1 Ba11 123.8(9) 17 17_445 ?
Cu1 P1 Ba11 141.40(18) 17_445 17_455 ?
Cu1 P1 Ba11 76.7(4) 9_444 17_455 ?
Cu1 P1 Ba11 76.7(4) 17_455 17_455 ?
Cu1 P1 Ba11 141.40(18) 9_544 17_455 ?
Ba11 P1 Ba11 77.2(4) 17 17_455 ?
Ba11 P1 Ba11 77.2(4) 17_445 17_455 ?
Cu1 P1 Ba11 76.7(4) 17_445 17_545 ?
Cu1 P1 Ba11 141.40(18) 9_444 17_545 ?
Cu1 P1 Ba11 141.40(18) 17_455 17_545 ?
Cu1 P1 Ba11 76.7(4) 9_544 17_545 ?
Ba11 P1 Ba11 77.2(4) 17 17_545 ?
Ba11 P1 Ba11 77.2(4) 17_445 17_545 ?
Ba11 P1 Ba11 123.8(9) 17_455 17_545 ?
Cu1 P1 Ba1 143.172(5) 17_445 . ?
Cu1 P1 Ba1 143.172(5) 9_444 . ?
Cu1 P1 Ba1 80.895(16) 17_455 . ?
Cu1 P1 Ba1 80.895(16) 9_544 . ?
Ba11 P1 Ba1 5.1(5) 17 . ?
Ba11 P1 Ba1 118.6(5) 17_445 . ?
Ba11 P1 Ba1 75.0(2) 17_455 . ?
Ba11 P1 Ba1 75.0(2) 17_545 . ?
Cu1 P1 Ba1 80.895(16) 17_445 1_445 ?
Cu1 P1 Ba1 80.895(16) 9_444 1_445 ?
Cu1 P1 Ba1 143.172(4) 17_455 1_445 ?
Cu1 P1 Ba1 143.172(4) 9_544 1_445 ?
Ba11 P1 Ba1 118.6(5) 17 1_445 ?
Ba11 P1 Ba1 5.1(5) 17_445 1_445 ?
Ba11 P1 Ba1 75.0(2) 17_455 1_445 ?
Ba11 P1 Ba1 75.0(2) 17_545 1_445 ?
Ba1 P1 Ba1 113.48(7) . 1_445 ?
Cu1 P1 Ba1 80.895(16) 17_445 1_545 ?
Cu1 P1 Ba1 143.172(4) 9_444 1_545 ?
Cu1 P1 Ba1 143.172(4) 17_455 1_545 ?
Cu1 P1 Ba1 80.895(16) 9_544 1_545 ?
Ba11 P1 Ba1 75.0(2) 17 1_545 ?
Ba11 P1 Ba1 75.0(2) 17_445 1_545 ?
Ba11 P1 Ba1 118.6(5) 17_455 1_545 ?
Ba11 P1 Ba1 5.1(4) 17_545 1_545 ?
Ba1 P1 Ba1 72.50(3) . 1_545 ?
Ba1 P1 Ba1 72.50(3) 1_445 1_545 ?
Cu1 P1 Ba1 143.172(4) 17_445 1_455 ?
Cu1 P1 Ba1 80.895(16) 9_444 1_455 ?
Cu1 P1 Ba1 80.895(16) 17_455 1_455 ?
Cu1 P1 Ba1 143.172(4) 9_544 1_455 ?
Ba11 P1 Ba1 75.0(2) 17 1_455 ?
Ba11 P1 Ba1 75.0(2) 17_445 1_455 ?
Ba11 P1 Ba1 5.1(5) 17_455 1_455 ?
Ba11 P1 Ba1 118.6(5) 17_545 1_455 ?
Ba1 P1 Ba1 72.50(3) . 1_455 ?
Ba1 P1 Ba1 72.50(3) 1_445 1_455 ?
Ba1 P1 Ba1 113.48(7) 1_545 1_455 ?

_refine_diff_density_max         1.693
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.266



_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_preparation       Thermoelectricity
