# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_GA_27_XG_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2289288'
loop_
_audit_author_name
_audit_author_address
'Xin Gui'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi0.99 Cu0.03 Mn0.98'
_chemical_formula_weight         261.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

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

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

_cell_length_a                   8.6159(2)
_cell_length_b                   8.6159(2)
_cell_length_c                   5.8162(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     373.91(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7847
_cell_measurement_theta_min      2.730
_cell_measurement_theta_max      33.147

_exptl_crystal_description       shinycrystal
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    9.291
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   0.0099
_exptl_transmission_factor_max   0.1718
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    99.117
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_max  0.1831
_exptl_absorpt_correction_T_min  0.0135
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerD8QUESTECO
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7847
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.730
_diffrn_reflns_theta_max         33.147
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             475
_reflns_number_gt                457
_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       APEX4
_computing_cell_refinement       SHELX
_computing_data_reduction        APEX4
_computing_structure_solution    SHELX
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    VESTA
_computing_publication_material  VESTA_AND_SHELX
_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)+(0.0272P)²+3.5187P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         475
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0535
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_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
Bi1 Bi 0.29461(4) 0.14730(2) 0.250000 0.01285(13) Uani 1 2 d S T P . .
Bi2 Bi 0.333333 0.666667 0.250000 0.01017(19) Uani 0.843(3) 6 d S T . . .
Bi3 Bi 0.2275(5) 0.7725(5) 0.250000 0.0102(4) Uani 0.0360(10) 2 d S T . . .
Mn1 Mn 0.500000 0.000000 0.000000 0.0134(3) Uani 1 2 d S . P . .
Mn2 Mn 0.666667 0.333333 0.250000 0.0142(10) Uani 0.67(6) 6 d S T P . .
Cu1 Cu 0.666667 0.333333 0.250000 0.0142(10) Uani 0.10(6) 6 d S T P . .
Mn3 Mn 0.666667 0.333333 0.138(4) 0.0142(10) Uani 0.1156 3 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
Bi1 Mn2 2.7762(3) . ?
Bi1 Mn3 2.852(5) 4_665 ?
Bi1 Mn3 2.852(5) . ?
Bi1 Bi3 2.982(6) 2_665 ?
Bi1 Bi3 2.982(6) 1_545 ?
Bi1 Mn1 3.01706(18) 6 ?
Bi1 Mn1 3.01706(18) 3_665 ?
Bi1 Mn1 3.01706(18) 5_655 ?
Bi1 Mn1 3.01706(18) . ?
Bi1 Bi3 3.145(3) 9_656 ?
Bi1 Bi3 3.145(3) 9_655 ?
Bi2 Bi3 1.580(8) . ?
Bi2 Bi3 1.580(8) 3_565 ?
Bi2 Bi3 1.580(8) 2_665 ?
Bi2 Mn3 2.25(2) 10_556 ?
Bi2 Mn3 2.25(2) 7_665 ?
Bi2 Mn1 2.88104(6) 2 ?
Bi2 Mn1 2.88104(6) 5_665 ?
Bi2 Mn1 2.88104(6) 1_565 ?
Bi2 Mn1 2.88104(6) 4_565 ?
Bi2 Mn1 2.88104(6) 6 ?
Bi2 Mn1 2.88104(6) 3_665 ?
Bi2 Mn2 2.90810(10) 7_665 ?
Bi3 Mn1 2.6205(10) 2 ?
Bi3 Mn1 2.6205(10) 5_665 ?
Bi3 Mn1 2.6205(10) 4_565 ?
Bi3 Mn1 2.6205(10) 1_565 ?
Bi3 Bi3 2.736(14) 3_565 ?
Bi3 Bi3 2.736(14) 2_665 ?
Bi3 Mn3 2.753(18) 10_556 ?
Bi3 Mn3 2.753(18) 7_665 ?
Mn1 Mn3 2.613(7) . ?
Mn1 Mn3 2.613(7) 7_655 ?
Mn1 Mn2 2.88104(6) . ?
Mn1 Mn2 2.88106(6) 7_655 ?
Mn1 Mn1 2.90810(10) 5_655 ?
Mn2 Mn3 0.65(2) 4_665 ?
Mn2 Mn3 0.65(2) . ?
Mn3 Mn3 1.31(4) 4_665 ?

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
Mn2 Bi1 Mn3 13.3(4) . 4_665 ?
Mn2 Bi1 Mn3 13.3(4) . . ?
Mn3 Bi1 Mn3 26.5(8) 4_665 . ?
Mn2 Bi1 Bi3 99.67(10) . 2_665 ?
Mn3 Bi1 Bi3 99.41(10) 4_665 2_665 ?
Mn3 Bi1 Bi3 99.41(10) . 2_665 ?
Mn2 Bi1 Bi3 99.67(10) . 1_545 ?
Mn3 Bi1 Bi3 99.41(10) 4_665 1_545 ?
Mn3 Bi1 Bi3 99.41(10) . 1_545 ?
Bi3 Bi1 Bi3 160.66(19) 2_665 1_545 ?
Mn2 Bi1 Mn1 59.471(5) . 6 ?
Mn3 Bi1 Mn1 52.77(19) 4_665 6 ?
Mn3 Bi1 Mn1 67.4(3) . 6 ?
Bi3 Bi1 Mn1 51.80(8) 2_665 6 ?
Bi3 Bi1 Mn1 142.10(6) 1_545 6 ?
Mn2 Bi1 Mn1 59.471(5) . 3_665 ?
Mn3 Bi1 Mn1 67.4(3) 4_665 3_665 ?
Mn3 Bi1 Mn1 52.77(19) . 3_665 ?
Bi3 Bi1 Mn1 51.80(8) 2_665 3_665 ?
Bi3 Bi1 Mn1 142.10(6) 1_545 3_665 ?
Mn1 Bi1 Mn1 57.625(4) 6 3_665 ?
Mn2 Bi1 Mn1 59.471(5) . 5_655 ?
Mn3 Bi1 Mn1 52.78(19) 4_665 5_655 ?
Mn3 Bi1 Mn1 67.4(3) . 5_655 ?
Bi3 Bi1 Mn1 142.10(6) 2_665 5_655 ?
Bi3 Bi1 Mn1 51.80(8) 1_545 5_655 ?
Mn1 Bi1 Mn1 91.112(7) 6 5_655 ?
Mn1 Bi1 Mn1 118.943(11) 3_665 5_655 ?
Mn2 Bi1 Mn1 59.471(5) . . ?
Mn3 Bi1 Mn1 67.4(3) 4_665 . ?
Mn3 Bi1 Mn1 52.77(19) . . ?
Bi3 Bi1 Mn1 142.10(6) 2_665 . ?
Bi3 Bi1 Mn1 51.80(8) 1_545 . ?
Mn1 Bi1 Mn1 118.943(11) 6 . ?
Mn1 Bi1 Mn1 91.112(6) 3_665 . ?
Mn1 Bi1 Mn1 57.625(4) 5_655 . ?
Mn2 Bi1 Bi3 67.64(13) . 9_656 ?
Mn3 Bi1 Bi3 54.4(4) 4_665 9_656 ?
Mn3 Bi1 Bi3 80.9(4) . 9_656 ?
Bi3 Bi1 Bi3 93.663(16) 2_665 9_656 ?
Bi3 Bi1 Bi3 93.664(16) 1_545 9_656 ?
Mn1 Bi1 Bi3 50.28(5) 6 9_656 ?
Mn1 Bi1 Bi3 104.62(9) 3_665 9_656 ?
Mn1 Bi1 Bi3 50.29(5) 5_655 9_656 ?
Mn1 Bi1 Bi3 104.62(9) . 9_656 ?
Mn2 Bi1 Bi3 67.64(13) . 9_655 ?
Mn3 Bi1 Bi3 80.9(4) 4_665 9_655 ?
Mn3 Bi1 Bi3 54.4(4) . 9_655 ?
Bi3 Bi1 Bi3 93.663(16) 2_665 9_655 ?
Bi3 Bi1 Bi3 93.664(16) 1_545 9_655 ?
Mn1 Bi1 Bi3 104.62(9) 6 9_655 ?
Mn1 Bi1 Bi3 50.28(5) 3_665 9_655 ?
Mn1 Bi1 Bi3 104.62(9) 5_655 9_655 ?
Mn1 Bi1 Bi3 50.29(5) . 9_655 ?
Bi3 Bi1 Bi3 135.3(3) 9_656 9_655 ?
Bi3 Bi2 Bi3 120.001(1) . 3_565 ?
Bi3 Bi2 Bi3 120.001(1) . 2_665 ?
Bi3 Bi2 Bi3 120.0 3_565 2_665 ?
Bi3 Bi2 Mn3 90.001(1) . 10_556 ?
Bi3 Bi2 Mn3 89.999(3) 3_565 10_556 ?
Bi3 Bi2 Mn3 90.000(1) 2_665 10_556 ?
Bi3 Bi2 Mn3 90.001(1) . 7_665 ?
Bi3 Bi2 Mn3 90.000(4) 3_565 7_665 ?
Bi3 Bi2 Mn3 89.999(2) 2_665 7_665 ?
Mn3 Bi2 Mn3 180.0 10_556 7_665 ?
Bi3 Bi2 Mn1 64.428(1) . 2 ?
Bi3 Bi2 Mn1 149.689(1) 3_565 2 ?
Bi3 Bi2 Mn1 64.429(1) 2_665 2 ?
Mn3 Bi2 Mn1 120.312(4) 10_556 2 ?
Mn3 Bi2 Mn1 59.689(2) 7_665 2 ?
Bi3 Bi2 Mn1 64.428(1) . 5_665 ?
Bi3 Bi2 Mn1 64.429(1) 3_565 5_665 ?
Bi3 Bi2 Mn1 149.689(1) 2_665 5_665 ?
Mn3 Bi2 Mn1 59.689(3) 10_556 5_665 ?
Mn3 Bi2 Mn1 120.312(2) 7_665 5_665 ?
Mn1 Bi2 Mn1 128.856(1) 2 5_665 ?
Bi3 Bi2 Mn1 64.428(1) . 1_565 ?
Bi3 Bi2 Mn1 64.4 3_565 1_565 ?
Bi3 Bi2 Mn1 149.689(1) 2_665 1_565 ?
Mn3 Bi2 Mn1 120.312(2) 10_556 1_565 ?
Mn3 Bi2 Mn1 59.689(1) 7_665 1_565 ?
Mn1 Bi2 Mn1 96.772(1) 2 1_565 ?
Mn1 Bi2 Mn1 60.622(2) 5_665 1_565 ?
Bi3 Bi2 Mn1 64.428(1) . 4_565 ?
Bi3 Bi2 Mn1 149.689(1) 3_565 4_565 ?
Bi3 Bi2 Mn1 64.429(1) 2_665 4_565 ?
Mn3 Bi2 Mn1 59.689(3) 10_556 4_565 ?
Mn3 Bi2 Mn1 120.312(4) 7_665 4_565 ?
Mn1 Bi2 Mn1 60.622(2) 2 4_565 ?
Mn1 Bi2 Mn1 96.772(1) 5_665 4_565 ?
Mn1 Bi2 Mn1 128.856(1) 1_565 4_565 ?
Bi3 Bi2 Mn1 149.689(1) . 6 ?
Bi3 Bi2 Mn1 64.4 3_565 6 ?
Bi3 Bi2 Mn1 64.427(1) 2_665 6 ?
Mn3 Bi2 Mn1 59.688(2) 10_556 6 ?
Mn3 Bi2 Mn1 120.310(1) 7_665 6 ?
Mn1 Bi2 Mn1 128.856(1) 2 6 ?
Mn1 Bi2 Mn1 96.772(1) 5_665 6 ?
Mn1 Bi2 Mn1 128.856(1) 1_565 6 ?
Mn1 Bi2 Mn1 96.772(1) 4_565 6 ?
Bi3 Bi2 Mn1 149.689(1) . 3_665 ?
Bi3 Bi2 Mn1 64.427(1) 3_565 3_665 ?
Bi3 Bi2 Mn1 64.4 2_665 3_665 ?
Mn3 Bi2 Mn1 120.310(1) 10_556 3_665 ?
Mn3 Bi2 Mn1 59.688(2) 7_665 3_665 ?
Mn1 Bi2 Mn1 96.772(1) 2 3_665 ?
Mn1 Bi2 Mn1 128.856(1) 5_665 3_665 ?
Mn1 Bi2 Mn1 96.772(1) 1_565 3_665 ?
Mn1 Bi2 Mn1 128.856(1) 4_565 3_665 ?
Mn1 Bi2 Mn1 60.622(2) 6 3_665 ?
Bi3 Bi2 Mn2 90.0 . 7_665 ?
Bi3 Bi2 Mn2 90.000(1) 3_565 7_665 ?
Bi3 Bi2 Mn2 90.0 2_665 7_665 ?
Mn3 Bi2 Mn2 180.0 10_556 7_665 ?
Mn3 Bi2 Mn2 0.000(1) 7_665 7_665 ?
Mn1 Bi2 Mn2 59.689(1) 2 7_665 ?
Mn1 Bi2 Mn2 120.312(1) 5_665 7_665 ?
Mn1 Bi2 Mn2 59.689(1) 1_565 7_665 ?
Mn1 Bi2 Mn2 120.312(2) 4_565 7_665 ?
Mn1 Bi2 Mn2 120.310(1) 6 7_665 ?
Mn1 Bi2 Mn2 59.688(1) 3_665 7_665 ?
Bi2 Bi3 Mn1 82.63(17) . 2 ?
Bi2 Bi3 Mn1 82.63(17) . 5_665 ?
Mn1 Bi3 Mn1 165.3(3) 2 5_665 ?
Bi2 Bi3 Mn1 82.63(17) . 4_565 ?
Mn1 Bi3 Mn1 67.40(3) 2 4_565 ?
Mn1 Bi3 Mn1 110.57(6) 5_665 4_565 ?
Bi2 Bi3 Mn1 82.63(17) . 1_565 ?
Mn1 Bi3 Mn1 110.57(6) 2 1_565 ?
Mn1 Bi3 Mn1 67.41(3) 5_665 1_565 ?
Mn1 Bi3 Mn1 165.3(3) 4_565 1_565 ?
Bi2 Bi3 Bi3 29.999(1) . 3_565 ?
Mn1 Bi3 Bi3 107.45(16) 2 3_565 ?
Mn1 Bi3 Bi3 58.53(16) 5_665 3_565 ?
Mn1 Bi3 Bi3 107.45(16) 4_565 3_565 ?
Mn1 Bi3 Bi3 58.53(16) 1_565 3_565 ?
Bi2 Bi3 Bi3 29.999(1) . 2_665 ?
Mn1 Bi3 Bi3 58.53(16) 2 2_665 ?
Mn1 Bi3 Bi3 107.45(16) 5_665 2_665 ?
Mn1 Bi3 Bi3 58.53(16) 4_565 2_665 ?
Mn1 Bi3 Bi3 107.45(16) 1_565 2_665 ?
Bi3 Bi3 Bi3 59.999(1) 3_565 2_665 ?
Bi2 Bi3 Mn3 55.0(3) . 10_556 ?
Mn1 Bi3 Mn3 112.4(2) 2 10_556 ?
Mn1 Bi3 Mn3 58.13(10) 5_665 10_556 ?
Mn1 Bi3 Mn3 58.13(10) 4_565 10_556 ?
Mn1 Bi3 Mn3 112.4(2) 1_565 10_556 ?
Bi3 Bi3 Mn3 60.2(2) 3_565 10_556 ?
Bi3 Bi3 Mn3 60.2(2) 2_665 10_556 ?
Bi2 Bi3 Mn3 55.0(3) . 7_665 ?
Mn1 Bi3 Mn3 58.13(10) 2 7_665 ?
Mn1 Bi3 Mn3 112.4(2) 5_665 7_665 ?
Mn1 Bi3 Mn3 112.4(2) 4_565 7_665 ?
Mn1 Bi3 Mn3 58.13(10) 1_565 7_665 ?
Bi3 Bi3 Mn3 60.2(2) 3_565 7_665 ?
Bi3 Bi3 Mn3 60.2(2) 2_665 7_665 ?
Mn3 Bi3 Mn3 109.9(6) 10_556 7_665 ?
Bi2 Bi3 Bi1 140.33(10) . 1_565 ?
Mn1 Bi3 Bi1 128.6(2) 2 1_565 ?
Mn1 Bi3 Bi1 64.79(8) 5_665 1_565 ?
Mn1 Bi3 Bi1 128.6(2) 4_565 1_565 ?
Mn1 Bi3 Bi1 64.79(8) 1_565 1_565 ?
Bi3 Bi3 Bi1 110.33(10) 3_565 1_565 ?
Bi3 Bi3 Bi1 170.33(10) 2_665 1_565 ?
Mn3 Bi3 Bi1 116.22(19) 10_556 1_565 ?
Mn3 Bi3 Bi1 116.22(19) 7_665 1_565 ?
Bi2 Bi3 Bi1 140.33(10) . 3_565 ?
Mn1 Bi3 Bi1 64.79(8) 2 3_565 ?
Mn1 Bi3 Bi1 128.6(2) 5_665 3_565 ?
Mn1 Bi3 Bi1 64.79(8) 4_565 3_565 ?
Mn1 Bi3 Bi1 128.6(2) 1_565 3_565 ?
Bi3 Bi3 Bi1 170.33(10) 3_565 3_565 ?
Bi3 Bi3 Bi1 110.33(10) 2_665 3_565 ?
Mn3 Bi3 Bi1 116.22(19) 10_556 3_565 ?
Mn3 Bi3 Bi1 116.22(19) 7_665 3_565 ?
Bi1 Bi3 Bi1 79.34(19) 1_565 3_565 ?
Bi2 Bi3 Bi1 112.36(13) . 8_565 ?
Mn1 Bi3 Bi1 62.33(4) 2 8_565 ?
Mn1 Bi3 Bi1 124.19(8) 5_665 8_565 ?
Mn1 Bi3 Bi1 124.19(8) 4_565 8_565 ?
Mn1 Bi3 Bi1 62.33(4) 1_565 8_565 ?
Bi3 Bi3 Bi1 109.24(11) 3_565 8_565 ?
Bi3 Bi3 Bi1 109.24(11) 2_665 8_565 ?
Mn3 Bi3 Bi1 167.3(4) 10_556 8_565 ?
Mn3 Bi3 Bi1 57.4(3) 7_665 8_565 ?
Bi1 Bi3 Bi1 72.97(12) 1_565 8_565 ?
Bi1 Bi3 Bi1 72.97(12) 3_565 8_565 ?
Mn3 Mn1 Mn3 180.0 . 7_655 ?
Mn3 Mn1 Bi3 63.5(4) . 7_665 ?
Mn3 Mn1 Bi3 116.5(4) 7_655 7_665 ?
Mn3 Mn1 Bi3 116.5(4) . 1_545 ?
Mn3 Mn1 Bi3 63.5(4) 7_655 1_545 ?
Bi3 Mn1 Bi3 180.00(19) 7_665 1_545 ?
Mn3 Mn1 Bi3 63.5(4) . 9_655 ?
Mn3 Mn1 Bi3 116.5(4) 7_655 9_655 ?
Bi3 Mn1 Bi3 62.9(3) 7_665 9_655 ?
Bi3 Mn1 Bi3 117.1(3) 1_545 9_655 ?
Mn3 Mn1 Bi3 116.5(4) . 3 ?
Mn3 Mn1 Bi3 63.5(4) 7_655 3 ?
Bi3 Mn1 Bi3 117.1(3) 7_665 3 ?
Bi3 Mn1 Bi3 62.9(3) 1_545 3 ?
Bi3 Mn1 Bi3 180.0(2) 9_655 3 ?
Mn3 Mn1 Mn2 12.5(5) . . ?
Mn3 Mn1 Mn2 167.5(5) 7_655 . ?
Bi3 Mn1 Mn2 73.79(8) 7_665 . ?
Bi3 Mn1 Mn2 106.21(8) 1_545 . ?
Bi3 Mn1 Mn2 73.79(8) 9_655 . ?
Bi3 Mn1 Mn2 106.21(8) 3 . ?
Mn3 Mn1 Mn2 167.5(5) . 7_655 ?
Mn3 Mn1 Mn2 12.5(5) 7_655 7_655 ?
Bi3 Mn1 Mn2 106.21(8) 7_665 7_655 ?
Bi3 Mn1 Mn2 73.79(8) 1_545 7_655 ?
Bi3 Mn1 Mn2 106.21(8) 9_655 7_655 ?
Bi3 Mn1 Mn2 73.79(8) 3 7_655 ?
Mn2 Mn1 Mn2 180.0 . 7_655 ?
Mn3 Mn1 Bi2 48.1(5) . 7_665 ?
Mn3 Mn1 Bi2 131.9(5) 7_655 7_665 ?
Bi3 Mn1 Bi2 32.94(17) 7_665 7_665 ?
Bi3 Mn1 Bi2 147.06(17) 1_545 7_665 ?
Bi3 Mn1 Bi2 32.94(17) 9_655 7_665 ?
Bi3 Mn1 Bi2 147.06(17) 3 7_665 ?
Mn2 Mn1 Bi2 60.622(2) . 7_665 ?
Mn2 Mn1 Bi2 119.378(1) 7_655 7_665 ?
Mn3 Mn1 Bi2 131.9(5) . 1_545 ?
Mn3 Mn1 Bi2 48.1(5) 7_655 1_545 ?
Bi3 Mn1 Bi2 147.06(17) 7_665 1_545 ?
Bi3 Mn1 Bi2 32.94(17) 1_545 1_545 ?
Bi3 Mn1 Bi2 147.06(17) 9_655 1_545 ?
Bi3 Mn1 Bi2 32.94(17) 3 1_545 ?
Mn2 Mn1 Bi2 119.378(2) . 1_545 ?
Mn2 Mn1 Bi2 60.622(2) 7_655 1_545 ?
Bi2 Mn1 Bi2 180.0 7_665 1_545 ?
Mn3 Mn1 Mn1 72.2(5) . 5_655 ?
Mn3 Mn1 Mn1 107.8(5) 7_655 5_655 ?
Bi3 Mn1 Mn1 123.703(15) 7_665 5_655 ?
Bi3 Mn1 Mn1 56.297(15) 1_545 5_655 ?
Bi3 Mn1 Mn1 123.702(15) 9_655 5_655 ?
Bi3 Mn1 Mn1 56.298(15) 3 5_655 ?
Mn2 Mn1 Mn1 59.689(1) . 5_655 ?
Mn2 Mn1 Mn1 120.311(1) 7_655 5_655 ?
Bi2 Mn1 Mn1 120.311(1) 7_665 5_655 ?
Bi2 Mn1 Mn1 59.689(1) 1_545 5_655 ?
Mn3 Mn2 Mn3 180.0 4_665 . ?
Mn3 Mn2 Bi1 89.998(5) 4_665 3_665 ?
Mn3 Mn2 Bi1 90.000(4) . 3_665 ?
Mn3 Mn2 Bi1 89.998(7) 4_665 . ?
Mn3 Mn2 Bi1 90.000(7) . . ?
Bi1 Mn2 Bi1 120.0 3_665 . ?
Mn3 Mn2 Bi1 90.004(3) 4_665 2_655 ?
Mn3 Mn2 Bi1 90.000(2) . 2_655 ?
Bi1 Mn2 Bi1 120.0 3_665 2_655 ?
Bi1 Mn2 Bi1 120.0 . 2_655 ?
Mn3 Mn2 Mn1 120.313(5) 4_665 . ?
Mn3 Mn2 Mn1 59.689(4) . . ?
Bi1 Mn2 Mn1 149.689(1) 3_665 . ?
Bi1 Mn2 Mn1 64.4 . . ?
Bi1 Mn2 Mn1 64.428(1) 2_655 . ?
Mn3 Mn2 Mn1 59.691(8) 4_665 4_665 ?
Mn3 Mn2 Mn1 120.311(7) . 4_665 ?
Bi1 Mn2 Mn1 64.427(1) 3_665 4_665 ?
Bi1 Mn2 Mn1 149.689(1) . 4_665 ?
Bi1 Mn2 Mn1 64.4 2_655 4_665 ?
Mn1 Mn2 Mn1 128.856(1) . 4_665 ?
Mn3 Mn2 Mn1 59.691(5) 4_665 5_655 ?
Mn3 Mn2 Mn1 120.311(4) . 5_655 ?
Bi1 Mn2 Mn1 149.689(1) 3_665 5_655 ?
Bi1 Mn2 Mn1 64.428(1) . 5_655 ?
Bi1 Mn2 Mn1 64.428(1) 2_655 5_655 ?
Mn1 Mn2 Mn1 60.622(2) . 5_655 ?
Mn1 Mn2 Mn1 96.772(1) 4_665 5_655 ?
Mn3 Mn2 Mn1 120.313(7) 4_665 2_655 ?
Mn3 Mn2 Mn1 59.689(7) . 2_655 ?
Bi1 Mn2 Mn1 64.427(1) 3_665 2_655 ?
Bi1 Mn2 Mn1 149.689(1) . 2_655 ?
Bi1 Mn2 Mn1 64.428(1) 2_655 2_655 ?
Mn1 Mn2 Mn1 96.772(1) . 2_655 ?
Mn1 Mn2 Mn1 60.622(2) 4_665 2_655 ?
Mn1 Mn2 Mn1 128.856(1) 5_655 2_655 ?
Mn3 Mn2 Mn1 59.685(3) 4_665 6 ?
Mn3 Mn2 Mn1 120.311(2) . 6 ?
Bi1 Mn2 Mn1 64.428(1) 3_665 6 ?
Bi1 Mn2 Mn1 64.428(1) . 6 ?
Bi1 Mn2 Mn1 149.689(1) 2_655 6 ?
Mn1 Mn2 Mn1 128.9 . 6 ?
Mn1 Mn2 Mn1 96.772(1) 4_665 6 ?
Mn1 Mn2 Mn1 96.772(1) 5_655 6 ?
Mn1 Mn2 Mn1 128.856(1) 2_655 6 ?
Mn3 Mn2 Mn1 120.307(3) 4_665 3_665 ?
Mn3 Mn2 Mn1 59.689(2) . 3_665 ?
Bi1 Mn2 Mn1 64.4 3_665 3_665 ?
Bi1 Mn2 Mn1 64.428(1) . 3_665 ?
Bi1 Mn2 Mn1 149.689(1) 2_655 3_665 ?
Mn1 Mn2 Mn1 96.772(1) . 3_665 ?
Mn1 Mn2 Mn1 128.856(1) 4_665 3_665 ?
Mn1 Mn2 Mn1 128.856(1) 5_655 3_665 ?
Mn1 Mn2 Mn1 96.772(1) 2_655 3_665 ?
Mn1 Mn2 Mn1 60.622(2) 6 3_665 ?
Mn3 Mn2 Bi2 180.0 4_665 7_665 ?
Mn3 Mn2 Bi2 0.001(3) . 7_665 ?
Bi1 Mn2 Bi2 90.0 3_665 7_665 ?
Bi1 Mn2 Bi2 90.0 . 7_665 ?
Bi1 Mn2 Bi2 90.0 2_655 7_665 ?
Mn1 Mn2 Bi2 59.689(1) . 7_665 ?
Mn1 Mn2 Bi2 120.312(1) 4_665 7_665 ?
Mn1 Mn2 Bi2 120.312(2) 5_655 7_665 ?
Mn1 Mn2 Bi2 59.689(1) 2_655 7_665 ?
Mn1 Mn2 Bi2 120.310(1) 6 7_665 ?
Mn1 Mn2 Bi2 59.688(1) 3_665 7_665 ?
Mn2 Mn3 Mn3 0.002(1) . 4_665 ?
Mn2 Mn3 Bi2 180.0 . 7_665 ?
Mn3 Mn3 Bi2 180.0 4_665 7_665 ?
Mn2 Mn3 Mn1 107.8(5) . . ?
Mn3 Mn3 Mn1 107.8(4) 4_665 . ?
Bi2 Mn3 Mn1 72.2(5) 7_665 . ?
Mn2 Mn3 Mn1 107.8(5) . 2_655 ?
Mn3 Mn3 Mn1 107.8(5) 4_665 2_655 ?
Bi2 Mn3 Mn1 72.2(5) 7_665 2_655 ?
Mn1 Mn3 Mn1 111.1(4) . 2_655 ?
Mn2 Mn3 Mn1 107.8(5) . 3_665 ?
Mn3 Mn3 Mn1 107.8(4) 4_665 3_665 ?
Bi2 Mn3 Mn1 72.2(5) 7_665 3_665 ?
Mn1 Mn3 Mn1 111.1(4) . 3_665 ?
Mn1 Mn3 Mn1 111.1(4) 2_655 3_665 ?
Mn2 Mn3 Bi3 145.0(3) . 7_665 ?
Mn3 Mn3 Bi3 145.0(3) 4_665 7_665 ?
Bi2 Mn3 Bi3 35.0(3) 7_665 7_665 ?
Mn1 Mn3 Bi3 58.4(3) . 7_665 ?
Mn1 Mn3 Bi3 58.4(3) 2_655 7_665 ?
Mn1 Mn3 Bi3 107.2(7) 3_665 7_665 ?
Mn2 Mn3 Bi3 145.0(3) . 9_655 ?
Mn3 Mn3 Bi3 145.0(3) 4_665 9_655 ?
Bi2 Mn3 Bi3 35.0(3) 7_665 9_655 ?
Mn1 Mn3 Bi3 58.4(3) . 9_655 ?
Mn1 Mn3 Bi3 107.2(7) 2_655 9_655 ?
Mn1 Mn3 Bi3 58.4(3) 3_665 9_655 ?
Bi3 Mn3 Bi3 59.6(5) 7_665 9_655 ?
Mn2 Mn3 Bi3 145.0(3) . 8 ?
Mn3 Mn3 Bi3 145.0(3) 4_665 8 ?
Bi2 Mn3 Bi3 35.0(3) 7_665 8 ?
Mn1 Mn3 Bi3 107.2(7) . 8 ?
Mn1 Mn3 Bi3 58.4(3) 2_655 8 ?
Mn1 Mn3 Bi3 58.4(3) 3_665 8 ?
Bi3 Mn3 Bi3 59.6(5) 7_665 8 ?
Bi3 Mn3 Bi3 59.6(5) 9_655 8 ?
Mn2 Mn3 Bi1 76.7(4) . 3_665 ?
Mn3 Mn3 Bi1 76.7(4) 4_665 3_665 ?
Bi2 Mn3 Bi1 103.3(4) 7_665 3_665 ?
Mn1 Mn3 Bi1 175.4(9) . 3_665 ?
Mn1 Mn3 Bi1 66.853(8) 2_655 3_665 ?
Mn1 Mn3 Bi1 66.854(8) 3_665 3_665 ?
Bi3 Mn3 Bi1 117.8(4) 7_665 3_665 ?
Bi3 Mn3 Bi1 117.8(4) 9_655 3_665 ?
Bi3 Mn3 Bi1 68.2(2) 8 3_665 ?
Mn2 Mn3 Bi1 76.7(4) . . ?
Mn3 Mn3 Bi1 76.7(4) 4_665 . ?
Bi2 Mn3 Bi1 103.3(4) 7_665 . ?
Mn1 Mn3 Bi1 66.854(8) . . ?
Mn1 Mn3 Bi1 175.4(9) 2_655 . ?
Mn1 Mn3 Bi1 66.854(8) 3_665 . ?
Bi3 Mn3 Bi1 117.8(4) 7_665 . ?
Bi3 Mn3 Bi1 68.2(2) 9_655 . ?
Bi3 Mn3 Bi1 117.8(4) 8 . ?
Bi1 Mn3 Bi1 114.9(3) 3_665 . ?

_refine_diff_density_max         1.743
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.410



####################################################################### 
# 
# 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_GA_29_XG_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2289290'
loop_
_audit_author_name
_audit_author_address
'Xin Gui'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi0.99 Cu0.08 Mn0.92'
_chemical_formula_weight         261.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

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

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

_cell_length_a                   8.6059(2)
_cell_length_b                   8.6059(2)
_cell_length_c                   5.8059(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     372.39(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6046
_cell_measurement_theta_min      2.733
_cell_measurement_theta_max      30.551

_exptl_crystal_description       shinycrystal
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    9.337
_exptl_crystal_F_000             857
_exptl_transmission_factor_min   0.0109
_exptl_transmission_factor_max   0.1828
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    99.656
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_max  0.1828
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerD8QUESTECO
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6046
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             388
_reflns_number_gt                373
_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       APEX4
_computing_cell_refinement       SHELX
_computing_data_reduction        APEX4
_computing_structure_solution    SHELX
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    VESTA
_computing_publication_material  VESTA_AND_SHELX
_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)+(0.0286P)²+4.3184P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         388
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.220
_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
Bi1 Bi 0.70546(6) 0.85273(3) 0.250000 0.0140(2) Uani 1 2 d S T P . .
Bi2 Bi 0.666667 1.333333 0.250000 0.0118(3) Uani 0.820(4) 6 d S T . . .
Bi3 Bi 0.4576(12) 1.2288(6) 0.250000 0.0118(5) Uani 0.0414(13) 2 d S T . . .
Mn1 Mn 0.500000 1.000000 0.000000 0.0143(3) Uani 1 2 d S . P . .
Mn2 Mn 0.333333 0.666667 0.250000 0.0181(15) Uani 0.41(8) 6 d S T P . .
Cu1 Cu 0.333333 0.666667 0.250000 0.0181(15) Uani 0.31(8) 6 d S T P . .
Mn3 Mn 0.333333 0.666667 0.144(4) 0.0181(15) Uani 0.1363 3 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
Bi1 Mn2 2.7734(4) . ?
Bi1 Mn3 2.841(5) 4_665 ?
Bi1 Mn3 2.841(5) . ?
Bi1 Bi3 2.994(7) 2_775 ?
Bi1 Bi3 2.994(7) 3_565 ?
Bi1 Mn1 3.0134(2) 3_565 ?
Bi1 Mn1 3.0134(2) 6_565 ?
Bi1 Mn1 3.0134(2) . ?
Bi1 Mn1 3.0134(2) 5 ?
Bi1 Bi3 3.147(3) 7_675 ?
Bi1 Bi3 3.147(3) 7_676 ?
Bi2 Bi3 1.558(9) . ?
Bi2 Bi3 1.558(9) 2_775 ?
Bi2 Bi3 1.558(9) 3_575 ?
Bi2 Mn3 2.29(2) 10_566 ?
Bi2 Mn3 2.29(2) 7_675 ?
Bi2 Mn1 2.87725(6) . ?
Bi2 Mn1 2.87725(6) 4_775 ?
Bi2 Mn1 2.87725(6) 2_775 ?
Bi2 Mn1 2.87725(6) 5 ?
Bi2 Mn1 2.87725(6) 3_575 ?
Bi2 Mn1 2.87725(6) 6_575 ?
Bi2 Mn2 2.90295(10) 7_675 ?
Bi3 Mn1 2.6145(11) 6_575 ?
Bi3 Mn1 2.6145(11) 3_575 ?
Bi3 Mn1 2.6145(11) . ?
Bi3 Mn1 2.6145(11) 5 ?
Bi3 Bi3 2.699(15) 2_775 ?
Bi3 Bi3 2.699(15) 3_575 ?
Bi3 Mn3 2.77(2) 10_566 ?
Bi3 Mn3 2.77(2) 7_675 ?
Mn1 Mn3 2.621(8) . ?
Mn1 Mn3 2.621(8) 7_675 ?
Mn1 Mn2 2.87725(6) . ?
Mn1 Mn2 2.87727(6) 7_675 ?
Mn1 Mn1 2.90295(10) 5 ?
Mn2 Mn3 0.62(2) . ?
Mn2 Mn3 0.62(2) 4_665 ?
Mn3 Mn3 1.23(5) 4_665 ?

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
Mn2 Bi1 Mn3 12.6(5) . 4_665 ?
Mn2 Bi1 Mn3 12.5(5) . . ?
Mn3 Bi1 Mn3 25.1(9) 4_665 . ?
Mn2 Bi1 Bi3 99.42(11) . 2_775 ?
Mn3 Bi1 Bi3 99.19(11) 4_665 2_775 ?
Mn3 Bi1 Bi3 99.19(11) . 2_775 ?
Mn2 Bi1 Bi3 99.42(11) . 3_565 ?
Mn3 Bi1 Bi3 99.19(11) 4_665 3_565 ?
Mn3 Bi1 Bi3 99.19(11) . 3_565 ?
Bi3 Bi1 Bi3 161.2(2) 2_775 3_565 ?
Mn2 Bi1 Mn1 59.459(7) . 3_565 ?
Mn3 Bi1 Mn1 67.0(3) 4_665 3_565 ?
Mn3 Bi1 Mn1 53.1(2) . 3_565 ?
Bi3 Bi1 Mn1 141.95(7) 2_775 3_565 ?
Bi3 Bi1 Mn1 51.60(9) 3_565 3_565 ?
Mn2 Bi1 Mn1 59.459(7) . 6_565 ?
Mn3 Bi1 Mn1 53.1(2) 4_665 6_565 ?
Mn3 Bi1 Mn1 67.0(3) . 6_565 ?
Bi3 Bi1 Mn1 141.95(7) 2_775 6_565 ?
Bi3 Bi1 Mn1 51.60(9) 3_565 6_565 ?
Mn1 Bi1 Mn1 57.590(5) 3_565 6_565 ?
Mn2 Bi1 Mn1 59.459(7) . . ?
Mn3 Bi1 Mn1 67.0(3) 4_665 . ?
Mn3 Bi1 Mn1 53.1(2) . . ?
Bi3 Bi1 Mn1 51.60(9) 2_775 . ?
Bi3 Bi1 Mn1 141.95(7) 3_565 . ?
Mn1 Bi1 Mn1 91.119(8) 3_565 . ?
Mn1 Bi1 Mn1 118.918(14) 6_565 . ?
Mn2 Bi1 Mn1 59.459(7) . 5 ?
Mn3 Bi1 Mn1 53.1(2) 4_665 5 ?
Mn3 Bi1 Mn1 67.0(3) . 5 ?
Bi3 Bi1 Mn1 51.60(9) 2_775 5 ?
Bi3 Bi1 Mn1 141.95(7) 3_565 5 ?
Mn1 Bi1 Mn1 118.918(14) 3_565 5 ?
Mn1 Bi1 Mn1 91.119(8) 6_565 5 ?
Mn1 Bi1 Mn1 57.590(5) . 5 ?
Mn2 Bi1 Bi3 67.29(15) . 7_675 ?
Mn3 Bi1 Bi3 79.8(5) 4_665 7_675 ?
Mn3 Bi1 Bi3 54.7(5) . 7_675 ?
Bi3 Bi1 Bi3 93.624(19) 2_775 7_675 ?
Bi3 Bi1 Bi3 93.623(19) 3_565 7_675 ?
Mn1 Bi1 Bi3 50.17(5) 3_565 7_675 ?
Mn1 Bi1 Bi3 104.36(10) 6_565 7_675 ?
Mn1 Bi1 Bi3 50.17(5) . 7_675 ?
Mn1 Bi1 Bi3 104.37(10) 5 7_675 ?
Mn2 Bi1 Bi3 67.29(15) . 7_676 ?
Mn3 Bi1 Bi3 54.7(5) 4_665 7_676 ?
Mn3 Bi1 Bi3 79.8(5) . 7_676 ?
Bi3 Bi1 Bi3 93.624(19) 2_775 7_676 ?
Bi3 Bi1 Bi3 93.623(19) 3_565 7_676 ?
Mn1 Bi1 Bi3 104.36(10) 3_565 7_676 ?
Mn1 Bi1 Bi3 50.17(5) 6_565 7_676 ?
Mn1 Bi1 Bi3 104.37(10) . 7_676 ?
Mn1 Bi1 Bi3 50.17(5) 5 7_676 ?
Bi3 Bi1 Bi3 134.6(3) 7_675 7_676 ?
Bi3 Bi2 Bi3 120.0 . 2_775 ?
Bi3 Bi2 Bi3 120.001(1) . 3_575 ?
Bi3 Bi2 Bi3 120.000(3) 2_775 3_575 ?
Bi3 Bi2 Mn3 89.999(6) . 10_566 ?
Bi3 Bi2 Mn3 90.001(2) 2_775 10_566 ?
Bi3 Bi2 Mn3 90.000(4) 3_575 10_566 ?
Bi3 Bi2 Mn3 89.999(5) . 7_675 ?
Bi3 Bi2 Mn3 90.001(2) 2_775 7_675 ?
Bi3 Bi2 Mn3 90.000(3) 3_575 7_675 ?
Mn3 Bi2 Mn3 180.0 10_566 7_675 ?
Bi3 Bi2 Mn1 64.4 . . ?
Bi3 Bi2 Mn1 64.423(1) 2_775 . ?
Bi3 Bi2 Mn1 149.704(2) 3_575 . ?
Mn3 Bi2 Mn1 120.296(4) 10_566 . ?
Mn3 Bi2 Mn1 59.705(3) 7_675 . ?
Bi3 Bi2 Mn1 149.704(2) . 4_775 ?
Bi3 Bi2 Mn1 64.4 2_775 4_775 ?
Bi3 Bi2 Mn1 64.423(1) 3_575 4_775 ?
Mn3 Bi2 Mn1 59.705(6) 10_566 4_775 ?
Mn3 Bi2 Mn1 120.297(6) 7_675 4_775 ?
Mn1 Bi2 Mn1 128.847(1) . 4_775 ?
Bi3 Bi2 Mn1 149.704(1) . 2_775 ?
Bi3 Bi2 Mn1 64.424(1) 2_775 2_775 ?
Bi3 Bi2 Mn1 64.423(1) 3_575 2_775 ?
Mn3 Bi2 Mn1 120.296(6) 10_566 2_775 ?
Mn3 Bi2 Mn1 59.705(5) 7_675 2_775 ?
Mn1 Bi2 Mn1 96.792(1) . 2_775 ?
Mn1 Bi2 Mn1 60.592(2) 4_775 2_775 ?
Bi3 Bi2 Mn1 64.4 . 5 ?
Bi3 Bi2 Mn1 64.423(1) 2_775 5 ?
Bi3 Bi2 Mn1 149.704(1) 3_575 5 ?
Mn3 Bi2 Mn1 59.705(3) 10_566 5 ?
Mn3 Bi2 Mn1 120.296(3) 7_675 5 ?
Mn1 Bi2 Mn1 60.592(1) . 5 ?
Mn1 Bi2 Mn1 96.792(1) 4_775 5 ?
Mn1 Bi2 Mn1 128.847(1) 2_775 5 ?
Bi3 Bi2 Mn1 64.424(1) . 3_575 ?
Bi3 Bi2 Mn1 149.704(1) 2_775 3_575 ?
Bi3 Bi2 Mn1 64.424(1) 3_575 3_575 ?
Mn3 Bi2 Mn1 120.295(2) 10_566 3_575 ?
Mn3 Bi2 Mn1 59.703(2) 7_675 3_575 ?
Mn1 Bi2 Mn1 96.792(1) . 3_575 ?
Mn1 Bi2 Mn1 128.8 4_775 3_575 ?
Mn1 Bi2 Mn1 96.792(1) 2_775 3_575 ?
Mn1 Bi2 Mn1 128.847(1) 5 3_575 ?
Bi3 Bi2 Mn1 64.4 . 6_575 ?
Bi3 Bi2 Mn1 149.704(1) 2_775 6_575 ?
Bi3 Bi2 Mn1 64.424(1) 3_575 6_575 ?
Mn3 Bi2 Mn1 59.703(3) 10_566 6_575 ?
Mn3 Bi2 Mn1 120.295(2) 7_675 6_575 ?
Mn1 Bi2 Mn1 128.847(1) . 6_575 ?
Mn1 Bi2 Mn1 96.792(1) 4_775 6_575 ?
Mn1 Bi2 Mn1 128.8 2_775 6_575 ?
Mn1 Bi2 Mn1 96.792(2) 5 6_575 ?
Mn1 Bi2 Mn1 60.592(2) 3_575 6_575 ?
Bi3 Bi2 Mn2 90.000(1) . 7_675 ?
Bi3 Bi2 Mn2 90.0 2_775 7_675 ?
Bi3 Bi2 Mn2 90.000(1) 3_575 7_675 ?
Mn3 Bi2 Mn2 180.0 10_566 7_675 ?
Mn3 Bi2 Mn2 0.000(1) 7_675 7_675 ?
Mn1 Bi2 Mn2 59.704(1) . 7_675 ?
Mn1 Bi2 Mn2 120.296(1) 4_775 7_675 ?
Mn1 Bi2 Mn2 59.705(1) 2_775 7_675 ?
Mn1 Bi2 Mn2 120.296(1) 5 7_675 ?
Mn1 Bi2 Mn2 59.703(1) 3_575 7_675 ?
Mn1 Bi2 Mn2 120.295(1) 6_575 7_675 ?
Bi2 Bi3 Mn1 83.06(19) . 6_575 ?
Bi2 Bi3 Mn1 83.06(19) . 3_575 ?
Mn1 Bi3 Mn1 67.44(3) 6_575 3_575 ?
Bi2 Bi3 Mn1 83.06(19) . . ?
Mn1 Bi3 Mn1 166.1(4) 6_575 . ?
Mn1 Bi3 Mn1 110.75(7) 3_575 . ?
Bi2 Bi3 Mn1 83.06(19) . 5 ?
Mn1 Bi3 Mn1 110.75(7) 6_575 5 ?
Mn1 Bi3 Mn1 166.1(4) 3_575 5 ?
Mn1 Bi3 Mn1 67.44(3) . 5 ?
Bi2 Bi3 Bi3 30.0 . 2_775 ?
Mn1 Bi3 Bi3 107.86(18) 6_575 2_775 ?
Mn1 Bi3 Bi3 107.86(18) 3_575 2_775 ?
Mn1 Bi3 Bi3 58.93(18) . 2_775 ?
Mn1 Bi3 Bi3 58.93(18) 5 2_775 ?
Bi2 Bi3 Bi3 30.000(1) . 3_575 ?
Mn1 Bi3 Bi3 58.93(18) 6_575 3_575 ?
Mn1 Bi3 Bi3 58.93(18) 3_575 3_575 ?
Mn1 Bi3 Bi3 107.86(18) . 3_575 ?
Mn1 Bi3 Bi3 107.86(18) 5 3_575 ?
Bi3 Bi3 Bi3 60.000(1) 2_775 3_575 ?
Bi2 Bi3 Mn3 55.7(3) . 10_566 ?
Mn1 Bi3 Mn3 58.21(11) 6_575 10_566 ?
Mn1 Bi3 Mn3 113.0(2) 3_575 10_566 ?
Mn1 Bi3 Mn3 113.0(2) . 10_566 ?
Mn1 Bi3 Mn3 58.21(11) 5 10_566 ?
Bi3 Bi3 Mn3 60.8(3) 2_775 10_566 ?
Bi3 Bi3 Mn3 60.8(3) 3_575 10_566 ?
Bi2 Bi3 Mn3 55.7(3) . 7_675 ?
Mn1 Bi3 Mn3 113.0(2) 6_575 7_675 ?
Mn1 Bi3 Mn3 58.21(10) 3_575 7_675 ?
Mn1 Bi3 Mn3 58.21(10) . 7_675 ?
Mn1 Bi3 Mn3 113.0(2) 5 7_675 ?
Bi3 Bi3 Mn3 60.8(3) 2_775 7_675 ?
Bi3 Bi3 Mn3 60.8(3) 3_575 7_675 ?
Mn3 Bi3 Mn3 111.4(6) 10_566 7_675 ?
Bi2 Bi3 Bi1 140.58(11) . 3_575 ?
Mn1 Bi3 Bi1 64.59(9) 6_575 3_575 ?
Mn1 Bi3 Bi1 64.59(9) 3_575 3_575 ?
Mn1 Bi3 Bi1 128.0(2) . 3_575 ?
Mn1 Bi3 Bi1 128.0(2) 5 3_575 ?
Bi3 Bi3 Bi1 170.58(11) 2_775 3_575 ?
Bi3 Bi3 Bi1 110.58(11) 3_575 3_575 ?
Mn3 Bi3 Bi1 115.8(2) 10_566 3_575 ?
Mn3 Bi3 Bi1 115.8(2) 7_675 3_575 ?
Bi2 Bi3 Bi1 140.58(11) . 2_665 ?
Mn1 Bi3 Bi1 128.0(2) 6_575 2_665 ?
Mn1 Bi3 Bi1 128.0(2) 3_575 2_665 ?
Mn1 Bi3 Bi1 64.59(9) . 2_665 ?
Mn1 Bi3 Bi1 64.59(9) 5 2_665 ?
Bi3 Bi3 Bi1 110.58(11) 2_775 2_665 ?
Bi3 Bi3 Bi1 170.58(11) 3_575 2_665 ?
Mn3 Bi3 Bi1 115.8(2) 10_566 2_665 ?
Mn3 Bi3 Bi1 115.8(2) 7_675 2_665 ?
Bi1 Bi3 Bi1 78.8(2) 3_575 2_665 ?
Bi2 Bi3 Bi1 112.71(15) . 7_675 ?
Mn1 Bi3 Bi1 123.97(9) 6_575 7_675 ?
Mn1 Bi3 Bi1 62.26(4) 3_575 7_675 ?
Mn1 Bi3 Bi1 62.26(4) . 7_675 ?
Mn1 Bi3 Bi1 123.97(9) 5 7_675 ?
Bi3 Bi3 Bi1 109.54(13) 2_775 7_675 ?
Bi3 Bi3 Bi1 109.54(13) 3_575 7_675 ?
Mn3 Bi3 Bi1 168.4(4) 10_566 7_675 ?
Mn3 Bi3 Bi1 57.0(3) 7_675 7_675 ?
Bi1 Bi3 Bi1 72.64(14) 3_575 7_675 ?
Bi1 Bi3 Bi1 72.64(14) 2_665 7_675 ?
Bi3 Mn1 Bi3 180.0 8_455 2_775 ?
Bi3 Mn1 Bi3 117.9(4) 8_455 . ?
Bi3 Mn1 Bi3 62.1(4) 2_775 . ?
Bi3 Mn1 Bi3 62.1(4) 8_455 7_675 ?
Bi3 Mn1 Bi3 117.9(4) 2_775 7_675 ?
Bi3 Mn1 Bi3 180.0 . 7_675 ?
Bi3 Mn1 Mn3 63.8(4) 8_455 . ?
Bi3 Mn1 Mn3 116.2(4) 2_775 . ?
Bi3 Mn1 Mn3 116.2(4) . . ?
Bi3 Mn1 Mn3 63.8(4) 7_675 . ?
Bi3 Mn1 Mn3 116.2(4) 8_455 7_675 ?
Bi3 Mn1 Mn3 63.8(4) 2_775 7_675 ?
Bi3 Mn1 Mn3 63.8(4) . 7_675 ?
Bi3 Mn1 Mn3 116.2(4) 7_675 7_675 ?
Mn3 Mn1 Mn3 180.0 . 7_675 ?
Bi3 Mn1 Bi2 147.48(19) 8_455 . ?
Bi3 Mn1 Bi2 32.52(19) 2_775 . ?
Bi3 Mn1 Bi2 32.52(19) . . ?
Bi3 Mn1 Bi2 147.48(19) 7_675 . ?
Mn3 Mn1 Bi2 131.1(5) . . ?
Mn3 Mn1 Bi2 48.9(5) 7_675 . ?
Bi3 Mn1 Mn2 73.56(9) 8_455 . ?
Bi3 Mn1 Mn2 106.44(9) 2_775 . ?
Bi3 Mn1 Mn2 106.44(9) . . ?
Bi3 Mn1 Mn2 73.56(9) 7_675 . ?
Mn3 Mn1 Mn2 11.7(5) . . ?
Mn3 Mn1 Mn2 168.3(5) 7_675 . ?
Bi2 Mn1 Mn2 119.408(3) . . ?
Bi3 Mn1 Bi2 32.52(19) 8_455 7_675 ?
Bi3 Mn1 Bi2 147.48(19) 2_775 7_675 ?
Bi3 Mn1 Bi2 147.48(19) . 7_675 ?
Bi3 Mn1 Bi2 32.52(19) 7_675 7_675 ?
Mn3 Mn1 Bi2 48.9(5) . 7_675 ?
Mn3 Mn1 Bi2 131.1(5) 7_675 7_675 ?
Bi2 Mn1 Bi2 180.0 . 7_675 ?
Mn2 Mn1 Bi2 60.592(2) . 7_675 ?
Bi3 Mn1 Mn2 106.44(9) 8_455 7_675 ?
Bi3 Mn1 Mn2 73.56(9) 2_775 7_675 ?
Bi3 Mn1 Mn2 73.56(9) . 7_675 ?
Bi3 Mn1 Mn2 106.44(9) 7_675 7_675 ?
Mn3 Mn1 Mn2 168.3(5) . 7_675 ?
Mn3 Mn1 Mn2 11.7(5) 7_675 7_675 ?
Bi2 Mn1 Mn2 60.592(2) . 7_675 ?
Mn2 Mn1 Mn2 180.0 . 7_675 ?
Bi2 Mn1 Mn2 119.409(2) 7_675 7_675 ?
Bi3 Mn1 Mn1 123.723(16) 8_455 5 ?
Bi3 Mn1 Mn1 56.277(16) 2_775 5 ?
Bi3 Mn1 Mn1 56.278(16) . 5 ?
Bi3 Mn1 Mn1 123.722(16) 7_675 5 ?
Mn3 Mn1 Mn1 71.4(5) . 5 ?
Mn3 Mn1 Mn1 108.6(5) 7_675 5 ?
Bi2 Mn1 Mn1 59.704(1) . 5 ?
Mn2 Mn1 Mn1 59.704(1) . 5 ?
Bi2 Mn1 Mn1 120.296(1) 7_675 5 ?
Mn2 Mn1 Mn1 120.296(1) 7_675 5 ?
Mn3 Mn2 Mn3 180.0 . 4_665 ?
Mn3 Mn2 Bi1 90.000(4) . 2_665 ?
Mn3 Mn2 Bi1 90.004(4) 4_665 2_665 ?
Mn3 Mn2 Bi1 90.000(11) . . ?
Mn3 Mn2 Bi1 89.998(11) 4_665 . ?
Bi1 Mn2 Bi1 120.0 2_665 . ?
Mn3 Mn2 Bi1 90.000(6) . 3_565 ?
Mn3 Mn2 Bi1 89.998(6) 4_665 3_565 ?
Bi1 Mn2 Bi1 120.0 2_665 3_565 ?
Bi1 Mn2 Bi1 120.0 . 3_565 ?
Mn3 Mn2 Mn1 120.296(6) . 5 ?
Mn3 Mn2 Mn1 59.706(7) 4_665 5 ?
Bi1 Mn2 Mn1 64.424(1) 2_665 5 ?
Bi1 Mn2 Mn1 64.423(1) . 5 ?
Bi1 Mn2 Mn1 149.704(1) 3_565 5 ?
Mn3 Mn2 Mn1 59.704(11) . 2_665 ?
Mn3 Mn2 Mn1 120.298(12) 4_665 2_665 ?
Bi1 Mn2 Mn1 64.4 2_665 2_665 ?
Bi1 Mn2 Mn1 149.704(1) . 2_665 ?
Bi1 Mn2 Mn1 64.4 3_565 2_665 ?
Mn1 Mn2 Mn1 128.847(1) 5 2_665 ?
Mn3 Mn2 Mn1 59.704(7) . . ?
Mn3 Mn2 Mn1 120.298(6) 4_665 . ?
Bi1 Mn2 Mn1 64.424(1) 2_665 . ?
Bi1 Mn2 Mn1 64.424(1) . . ?
Bi1 Mn2 Mn1 149.704(1) 3_565 . ?
Mn1 Mn2 Mn1 60.592(2) 5 . ?
Mn1 Mn2 Mn1 96.792(1) 2_665 . ?
Mn3 Mn2 Mn1 120.296(11) . 4_665 ?
Mn3 Mn2 Mn1 59.706(11) 4_665 4_665 ?
Bi1 Mn2 Mn1 64.4 2_665 4_665 ?
Bi1 Mn2 Mn1 149.704(1) . 4_665 ?
Bi1 Mn2 Mn1 64.4 3_565 4_665 ?
Mn1 Mn2 Mn1 96.792(1) 5 4_665 ?
Mn1 Mn2 Mn1 60.592(2) 2_665 4_665 ?
Mn1 Mn2 Mn1 128.847(1) . 4_665 ?
Mn3 Mn2 Mn1 120.296(4) . 6_565 ?
Mn3 Mn2 Mn1 59.700(4) 4_665 6_565 ?
Bi1 Mn2 Mn1 149.704(1) 2_665 6_565 ?
Bi1 Mn2 Mn1 64.423(1) . 6_565 ?
Bi1 Mn2 Mn1 64.4 3_565 6_565 ?
Mn1 Mn2 Mn1 96.792(2) 5 6_565 ?
Mn1 Mn2 Mn1 128.847(1) 2_665 6_565 ?
Mn1 Mn2 Mn1 128.847(1) . 6_565 ?
Mn1 Mn2 Mn1 96.792(1) 4_665 6_565 ?
Mn3 Mn2 Mn1 59.704(4) . 3_565 ?
Mn3 Mn2 Mn1 120.292(4) 4_665 3_565 ?
Bi1 Mn2 Mn1 149.704(1) 2_665 3_565 ?
Bi1 Mn2 Mn1 64.4 . 3_565 ?
Bi1 Mn2 Mn1 64.4 3_565 3_565 ?
Mn1 Mn2 Mn1 128.847(1) 5 3_565 ?
Mn1 Mn2 Mn1 96.792(2) 2_665 3_565 ?
Mn1 Mn2 Mn1 96.792(1) . 3_565 ?
Mn1 Mn2 Mn1 128.847(1) 4_665 3_565 ?
Mn1 Mn2 Mn1 60.592(2) 6_565 3_565 ?
Mn3 Mn2 Bi2 0.001(1) . 7_675 ?
Mn3 Mn2 Bi2 180.0 4_665 7_675 ?
Bi1 Mn2 Bi2 90.0 2_665 7_675 ?
Bi1 Mn2 Bi2 90.0 . 7_675 ?
Bi1 Mn2 Bi2 90.0 3_565 7_675 ?
Mn1 Mn2 Bi2 120.296(1) 5 7_675 ?
Mn1 Mn2 Bi2 59.705(1) 2_665 7_675 ?
Mn1 Mn2 Bi2 59.705(1) . 7_675 ?
Mn1 Mn2 Bi2 120.296(2) 4_665 7_675 ?
Mn1 Mn2 Bi2 120.295(1) 6_565 7_675 ?
Mn1 Mn2 Bi2 59.703(1) 3_565 7_675 ?
Mn2 Mn3 Mn3 0.002(2) . 4_665 ?
Mn2 Mn3 Bi2 180.0 . 7_675 ?
Mn3 Mn3 Bi2 180.0 4_665 7_675 ?
Mn2 Mn3 Mn1 108.6(5) . 2_665 ?
Mn3 Mn3 Mn1 108.6(5) 4_665 2_665 ?
Bi2 Mn3 Mn1 71.4(5) 7_675 2_665 ?
Mn2 Mn3 Mn1 108.6(5) . . ?
Mn3 Mn3 Mn1 108.6(5) 4_665 . ?
Bi2 Mn3 Mn1 71.4(5) 7_675 . ?
Mn1 Mn3 Mn1 110.4(5) 2_665 . ?
Mn2 Mn3 Mn1 108.6(5) . 3_565 ?
Mn3 Mn3 Mn1 108.6(5) 4_665 3_565 ?
Bi2 Mn3 Mn1 71.4(5) 7_675 3_565 ?
Mn1 Mn3 Mn1 110.4(5) 2_665 3_565 ?
Mn1 Mn3 Mn1 110.4(5) . 3_565 ?
Mn2 Mn3 Bi3 145.7(3) . 8_455 ?
Mn3 Mn3 Bi3 145.7(3) 4_665 8_455 ?
Bi2 Mn3 Bi3 34.3(3) 7_675 8_455 ?
Mn1 Mn3 Bi3 58.0(3) 2_665 8_455 ?
Mn1 Mn3 Bi3 58.0(3) . 8_455 ?
Mn1 Mn3 Bi3 105.7(8) 3_565 8_455 ?
Mn2 Mn3 Bi3 145.7(3) . 9_655 ?
Mn3 Mn3 Bi3 145.7(3) 4_665 9_655 ?
Bi2 Mn3 Bi3 34.3(3) 7_675 9_655 ?
Mn1 Mn3 Bi3 58.0(3) 2_665 9_655 ?
Mn1 Mn3 Bi3 105.7(8) . 9_655 ?
Mn1 Mn3 Bi3 58.0(3) 3_565 9_655 ?
Bi3 Mn3 Bi3 58.4(5) 8_455 9_655 ?
Mn2 Mn3 Bi3 145.7(3) . 7_675 ?
Mn3 Mn3 Bi3 145.7(3) 4_665 7_675 ?
Bi2 Mn3 Bi3 34.3(3) 7_675 7_675 ?
Mn1 Mn3 Bi3 105.7(8) 2_665 7_675 ?
Mn1 Mn3 Bi3 58.0(3) . 7_675 ?
Mn1 Mn3 Bi3 58.0(3) 3_565 7_675 ?
Bi3 Mn3 Bi3 58.4(5) 8_455 7_675 ?
Bi3 Mn3 Bi3 58.4(5) 9_655 7_675 ?
Mn2 Mn3 Bi1 77.5(5) . 2_665 ?
Mn3 Mn3 Bi1 77.5(5) 4_665 2_665 ?
Bi2 Mn3 Bi1 102.6(5) 7_675 2_665 ?
Mn1 Mn3 Bi1 66.827(17) 2_665 2_665 ?
Mn1 Mn3 Bi1 66.827(17) . 2_665 ?
Mn1 Mn3 Bi1 174.0(10) 3_565 2_665 ?
Bi3 Mn3 Bi1 68.3(2) 8_455 2_665 ?
Bi3 Mn3 Bi1 117.0(5) 9_655 2_665 ?
Bi3 Mn3 Bi1 117.0(5) 7_675 2_665 ?
Mn2 Mn3 Bi1 77.5(5) . . ?
Mn3 Mn3 Bi1 77.4(5) 4_665 . ?
Bi2 Mn3 Bi1 102.5(5) 7_675 . ?
Mn1 Mn3 Bi1 174.0(10) 2_665 . ?
Mn1 Mn3 Bi1 66.827(17) . . ?
Mn1 Mn3 Bi1 66.827(17) 3_565 . ?
Bi3 Mn3 Bi1 117.0(5) 8_455 . ?
Bi3 Mn3 Bi1 117.0(5) 9_655 . ?
Bi3 Mn3 Bi1 68.3(2) 7_675 . ?
Bi1 Mn3 Bi1 115.4(3) 2_665 . ?

_refine_diff_density_max         1.866
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.596



####################################################################### 
# 
# 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_GA_30_XG_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2289291'
loop_
_audit_author_name
_audit_author_address
'Xin Gui'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi0.99 Cu0.11 Mn0.89'
_chemical_formula_weight         261.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

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

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

_cell_length_a                   8.6177(2)
_cell_length_b                   8.6177(2)
_cell_length_c                   5.7874(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     372.22(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8221
_cell_measurement_theta_min      2.729
_cell_measurement_theta_max      33.161

_exptl_crystal_description       shinycrystal
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    9.350
_exptl_crystal_F_000             858
_exptl_transmission_factor_min   0.03969
_exptl_transmission_factor_max   0.19947
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    99.846
_shelx_estimated_absorpt_T_min   0.039
_shelx_estimated_absorpt_T_max   0.063
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_max  0.1852
_exptl_absorpt_correction_T_min  0.0323
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerD8QUESTECO
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8221
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.729
_diffrn_reflns_theta_max         33.161
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             476
_reflns_number_gt                456
_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       APEX4
_computing_cell_refinement       SHELX
_computing_data_reduction        APEX4
_computing_structure_solution    SHELX
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    VESTA
_computing_publication_material  VESTA_AND_SHELX
_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)+(0.0252P)²+2.0739P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         476
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_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
Bi1 Bi 0.29468(4) 0.14734(2) 0.250000 0.01487(12) Uani 1 2 d S T P . .
Bi2 Bi 0.333333 -0.333333 0.250000 0.01289(18) Uani 0.799(3) 6 d S T . . .
Bi3 Bi 0.5409(7) -0.2295(3) 0.250000 0.0129(3) Uani 0.0488(10) 2 d S T . . .
Mn1 Mn 0.500000 0.000000 0.000000 0.0160(4) Uani 0.92(3) 2 d S . P . .
Cu1 Cu 0.500000 0.000000 0.000000 0.0160(4) Uani 0.08(3) 2 d S . P . .
Mn2 Mn 0.666667 0.333333 0.250000 0.0137(10) Uani 0.43(5) 6 d S T P . .
Cu2 Cu 0.666667 0.333333 0.250000 0.0137(10) Uani 0.21(5) 6 d S T P . .
Mn3 Mn 0.666667 0.333333 0.148(2) 0.0137(10) Uani 0.1808 3 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
Bi1 Mn2 2.7762(3) . ?
Bi1 Mn3 2.838(2) 4_665 ?
Bi1 Mn3 2.838(2) . ?
Bi1 Bi3 3.007(4) 2_545 ?
Bi1 Bi3 3.007(4) 3_665 ?
Bi1 Mn1 3.01380(16) 6 ?
Bi1 Mn1 3.01380(16) 5_655 ?
Bi1 Mn1 3.01380(16) . ?
Bi1 Mn1 3.01380(16) 3_665 ?
Bi1 Bi3 3.143(2) 7_656 ?
Bi2 Bi3 1.549(5) . ?
Bi2 Bi3 1.549(5) 2_545 ?
Bi2 Bi3 1.549(5) 3_655 ?
Bi2 Mn3 2.302(11) 10_546 ?
Bi2 Mn3 2.302(11) 7_655 ?
Bi2 Mn1 2.87787(6) 2_545 ?
Bi2 Mn1 2.87787(6) 5_655 ?
Bi2 Mn1 2.87786(6) 4 ?
Bi2 Mn1 2.87786(6) . ?
Bi2 Mn1 2.87786(5) 3_655 ?
Bi2 Mn1 2.87786(6) 6_545 ?
Bi3 Mn1 2.6131(6) 5_655 ?
Bi3 Mn1 2.6131(6) . ?
Bi3 Mn1 2.6131(6) 3_655 ?
Bi3 Mn1 2.6131(6) 6_545 ?
Bi3 Bi3 2.684(9) 2_545 ?
Bi3 Bi3 2.684(9) 3_655 ?
Bi3 Mn3 2.775(10) 7_655 ?
Bi3 Mn3 2.775(10) 10_546 ?
Mn1 Mn3 2.631(4) . ?
Mn1 Mn3 2.631(4) 7_655 ?
Mn1 Mn2 2.87787(6) . ?
Mn1 Mn2 2.87788(6) 7_655 ?
Mn1 Mn1 2.89370(10) 5_655 ?
Mn2 Mn3 0.591(11) 4_665 ?
Mn2 Mn3 0.591(11) . ?
Mn3 Mn3 1.18(2) 4_665 ?

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
Mn2 Bi1 Mn3 12.0(2) . 4_665 ?
Mn2 Bi1 Mn3 12.0(2) . . ?
Mn3 Bi1 Mn3 24.1(4) 4_665 . ?
Mn2 Bi1 Bi3 99.31(6) . 2_545 ?
Mn3 Bi1 Bi3 99.10(6) 4_665 2_545 ?
Mn3 Bi1 Bi3 99.10(6) . 2_545 ?
Mn2 Bi1 Bi3 99.31(6) . 3_665 ?
Mn3 Bi1 Bi3 99.10(6) 4_665 3_665 ?
Mn3 Bi1 Bi3 99.10(6) . 3_665 ?
Bi3 Bi1 Bi3 161.39(12) 2_545 3_665 ?
Mn2 Bi1 Mn1 59.440(5) . 6 ?
Mn3 Bi1 Mn1 53.32(10) 4_665 6 ?
Mn3 Bi1 Mn1 66.59(14) . 6 ?
Bi3 Bi1 Mn1 141.97(4) 2_545 6 ?
Bi3 Bi1 Mn1 51.45(5) 3_665 6 ?
Mn2 Bi1 Mn1 59.440(5) . 5_655 ?
Mn3 Bi1 Mn1 53.32(10) 4_665 5_655 ?
Mn3 Bi1 Mn1 66.59(14) . 5_655 ?
Bi3 Bi1 Mn1 51.45(5) 2_545 5_655 ?
Bi3 Bi1 Mn1 141.97(4) 3_665 5_655 ?
Mn1 Bi1 Mn1 91.262(6) 6 5_655 ?
Mn2 Bi1 Mn1 59.440(5) . . ?
Mn3 Bi1 Mn1 66.59(14) 4_665 . ?
Mn3 Bi1 Mn1 53.32(10) . . ?
Bi3 Bi1 Mn1 51.45(5) 2_545 . ?
Bi3 Bi1 Mn1 141.97(4) 3_665 . ?
Mn1 Bi1 Mn1 118.880(9) 6 . ?
Mn1 Bi1 Mn1 57.381(3) 5_655 . ?
Mn2 Bi1 Mn1 59.440(5) . 3_665 ?
Mn3 Bi1 Mn1 66.59(14) 4_665 3_665 ?
Mn3 Bi1 Mn1 53.32(10) . 3_665 ?
Bi3 Bi1 Mn1 141.97(4) 2_545 3_665 ?
Bi3 Bi1 Mn1 51.45(5) 3_665 3_665 ?
Mn1 Bi1 Mn1 57.381(4) 6 3_665 ?
Mn1 Bi1 Mn1 118.880(9) 5_655 3_665 ?
Mn1 Bi1 Mn1 91.263(6) . 3_665 ?
Mn2 Bi1 Bi3 67.03(9) . 7_656 ?
Mn3 Bi1 Bi3 55.0(2) 4_665 7_656 ?
Mn3 Bi1 Bi3 79.1(2) . 7_656 ?
Bi3 Bi1 Bi3 93.619(11) 2_545 7_656 ?
Bi3 Bi1 Bi3 93.619(11) 3_665 7_656 ?
Mn1 Bi1 Bi3 50.17(3) 6 7_656 ?
Mn1 Bi1 Bi3 50.17(3) 5_655 7_656 ?
Mn1 Bi1 Bi3 104.10(6) . 7_656 ?
Mn1 Bi1 Bi3 104.10(6) 3_665 7_656 ?
Bi3 Bi2 Bi3 120.000(1) . 2_545 ?
Bi3 Bi2 Bi3 120.0 . 3_655 ?
Bi3 Bi2 Bi3 120.0 2_545 3_655 ?
Bi3 Bi2 Mn3 90.0 . 10_546 ?
Bi3 Bi2 Mn3 90.0 2_545 10_546 ?
Bi3 Bi2 Mn3 90.000(1) 3_655 10_546 ?
Bi3 Bi2 Mn3 90.000(1) . 7_655 ?
Bi3 Bi2 Mn3 90.0 2_545 7_655 ?
Bi3 Bi2 Mn3 90.0 3_655 7_655 ?
Mn3 Bi2 Mn3 180.0 10_546 7_655 ?
Bi3 Bi2 Mn1 149.818(1) . 2_545 ?
Bi3 Bi2 Mn1 64.392(1) 2_545 2_545 ?
Bi3 Bi2 Mn1 64.4 3_655 2_545 ?
Mn3 Bi2 Mn1 120.183(1) 10_546 2_545 ?
Mn3 Bi2 Mn1 59.818(1) 7_655 2_545 ?
Bi3 Bi2 Mn1 64.4 . 5_655 ?
Bi3 Bi2 Mn1 64.392(1) 2_545 5_655 ?
Bi3 Bi2 Mn1 149.818(1) 3_655 5_655 ?
Mn3 Bi2 Mn1 59.818(1) 10_546 5_655 ?
Mn3 Bi2 Mn1 120.183(1) 7_655 5_655 ?
Mn1 Bi2 Mn1 128.784(1) 2_545 5_655 ?
Bi3 Bi2 Mn1 149.818(1) . 4 ?
Bi3 Bi2 Mn1 64.392(1) 2_545 4 ?
Bi3 Bi2 Mn1 64.4 3_655 4 ?
Mn3 Bi2 Mn1 59.818(1) 10_546 4 ?
Mn3 Bi2 Mn1 120.183(1) 7_655 4 ?
Mn1 Bi2 Mn1 60.364(2) 2_545 4 ?
Mn1 Bi2 Mn1 96.942(1) 5_655 4 ?
Bi3 Bi2 Mn1 64.392(1) . . ?
Bi3 Bi2 Mn1 64.392(1) 2_545 . ?
Bi3 Bi2 Mn1 149.818(1) 3_655 . ?
Mn3 Bi2 Mn1 120.183(1) 10_546 . ?
Mn3 Bi2 Mn1 59.818(1) 7_655 . ?
Mn1 Bi2 Mn1 96.942(1) 2_545 . ?
Mn1 Bi2 Mn1 60.364(1) 5_655 . ?
Mn1 Bi2 Mn1 128.784(1) 4 . ?
Bi3 Bi2 Mn1 64.4 . 3_655 ?
Bi3 Bi2 Mn1 149.818(1) 2_545 3_655 ?
Bi3 Bi2 Mn1 64.392(1) 3_655 3_655 ?
Mn3 Bi2 Mn1 120.181(1) 10_546 3_655 ?
Mn3 Bi2 Mn1 59.817(1) 7_655 3_655 ?
Mn1 Bi2 Mn1 96.942(1) 2_545 3_655 ?
Mn1 Bi2 Mn1 128.784(1) 5_655 3_655 ?
Mn1 Bi2 Mn1 128.784(1) 4 3_655 ?
Mn1 Bi2 Mn1 96.942(1) . 3_655 ?
Bi3 Bi2 Mn1 64.392(1) . 6_545 ?
Bi3 Bi2 Mn1 149.818(1) 2_545 6_545 ?
Bi3 Bi2 Mn1 64.4 3_655 6_545 ?
Mn3 Bi2 Mn1 59.817(1) 10_546 6_545 ?
Mn3 Bi2 Mn1 120.181(1) 7_655 6_545 ?
Mn1 Bi2 Mn1 128.784(1) 2_545 6_545 ?
Mn1 Bi2 Mn1 96.942(1) 5_655 6_545 ?
Mn1 Bi2 Mn1 96.942(1) 4 6_545 ?
Mn1 Bi2 Mn1 128.784(1) . 6_545 ?
Mn1 Bi2 Mn1 60.364(2) 3_655 6_545 ?
Bi2 Bi3 Mn1 83.29(11) . 5_655 ?
Bi2 Bi3 Mn1 83.29(11) . . ?
Mn1 Bi3 Mn1 67.241(18) 5_655 . ?
Bi2 Bi3 Mn1 83.29(11) . 3_655 ?
Mn1 Bi3 Mn1 166.6(2) 5_655 3_655 ?
Mn1 Bi3 Mn1 111.07(4) . 3_655 ?
Bi2 Bi3 Mn1 83.29(11) . 6_545 ?
Mn1 Bi3 Mn1 111.07(4) 5_655 6_545 ?
Mn1 Bi3 Mn1 166.6(2) . 6_545 ?
Mn1 Bi3 Mn1 67.241(18) 3_655 6_545 ?
Bi2 Bi3 Bi3 30.0 . 2_545 ?
Mn1 Bi3 Bi3 59.10(11) 5_655 2_545 ?
Mn1 Bi3 Bi3 59.10(11) . 2_545 ?
Mn1 Bi3 Bi3 108.12(11) 3_655 2_545 ?
Mn1 Bi3 Bi3 108.12(11) 6_545 2_545 ?
Bi2 Bi3 Bi3 30.0 . 3_655 ?
Mn1 Bi3 Bi3 108.12(11) 5_655 3_655 ?
Mn1 Bi3 Bi3 108.12(11) . 3_655 ?
Mn1 Bi3 Bi3 59.10(11) 3_655 3_655 ?
Mn1 Bi3 Bi3 59.10(11) 6_545 3_655 ?
Bi3 Bi3 Bi3 60.0 2_545 3_655 ?
Bi2 Bi3 Mn3 56.06(16) . 7_655 ?
Mn1 Bi3 Mn3 113.21(13) 5_655 7_655 ?
Mn1 Bi3 Mn3 58.36(6) . 7_655 ?
Mn1 Bi3 Mn3 58.36(6) 3_655 7_655 ?
Mn1 Bi3 Mn3 113.21(13) 6_545 7_655 ?
Bi3 Bi3 Mn3 61.09(13) 2_545 7_655 ?
Bi3 Bi3 Mn3 61.09(13) 3_655 7_655 ?
Bi2 Bi3 Mn3 56.06(16) . 10_546 ?
Mn1 Bi3 Mn3 58.36(6) 5_655 10_546 ?
Mn1 Bi3 Mn3 113.21(13) . 10_546 ?
Mn1 Bi3 Mn3 113.21(13) 3_655 10_546 ?
Mn1 Bi3 Mn3 58.36(6) 6_545 10_546 ?
Bi3 Bi3 Mn3 61.09(13) 2_545 10_546 ?
Bi3 Bi3 Mn3 61.09(13) 3_655 10_546 ?
Mn3 Bi3 Mn3 112.1(3) 7_655 10_546 ?
Bi2 Bi3 Bi1 140.69(6) . 2_655 ?
Mn1 Bi3 Bi1 64.42(5) 5_655 2_655 ?
Mn1 Bi3 Bi1 64.42(5) . 2_655 ?
Mn1 Bi3 Bi1 127.79(14) 3_655 2_655 ?
Mn1 Bi3 Bi1 127.79(14) 6_545 2_655 ?
Bi3 Bi3 Bi1 110.69(6) 2_545 2_655 ?
Bi3 Bi3 Bi1 170.69(6) 3_655 2_655 ?
Mn3 Bi3 Bi1 115.60(10) 7_655 2_655 ?
Mn3 Bi3 Bi1 115.60(10) 10_546 2_655 ?
Bi2 Bi3 Bi1 140.69(6) . 3_655 ?
Mn1 Bi3 Bi1 127.79(14) 5_655 3_655 ?
Mn1 Bi3 Bi1 127.79(14) . 3_655 ?
Mn1 Bi3 Bi1 64.42(5) 3_655 3_655 ?
Mn1 Bi3 Bi1 64.42(5) 6_545 3_655 ?
Bi3 Bi3 Bi1 170.69(6) 2_545 3_655 ?
Bi3 Bi3 Bi1 110.69(6) 3_655 3_655 ?
Mn3 Bi3 Bi1 115.59(10) 7_655 3_655 ?
Mn3 Bi3 Bi1 115.59(10) 10_546 3_655 ?
Bi1 Bi3 Bi1 78.61(12) 2_655 3_655 ?
Bi3 Mn1 Bi3 118.2(2) . 8_665 ?
Bi3 Mn1 Bi3 61.8(2) . 2_545 ?
Bi3 Mn1 Bi3 180.00(12) 8_665 2_545 ?
Bi3 Mn1 Bi3 180.0 . 7_655 ?
Bi3 Mn1 Bi3 61.8(2) 8_665 7_655 ?
Bi3 Mn1 Bi3 118.2(2) 2_545 7_655 ?
Bi3 Mn1 Mn3 116.1(2) . . ?
Bi3 Mn1 Mn3 63.9(2) 8_665 . ?
Bi3 Mn1 Mn3 116.1(2) 2_545 . ?
Bi3 Mn1 Mn3 63.9(2) 7_655 . ?
Bi3 Mn1 Mn3 63.9(2) . 7_655 ?
Bi3 Mn1 Mn3 116.1(2) 8_665 7_655 ?
Bi3 Mn1 Mn3 63.9(2) 2_545 7_655 ?
Bi3 Mn1 Mn3 116.1(2) 7_655 7_655 ?
Mn3 Mn1 Mn3 180.0 . 7_655 ?
Bi3 Mn1 Mn2 106.76(5) . . ?
Bi3 Mn1 Mn2 73.24(5) 8_665 . ?
Bi3 Mn1 Mn2 106.76(5) 2_545 . ?
Bi3 Mn1 Mn2 73.24(5) 7_655 . ?
Mn3 Mn1 Mn2 11.2(2) . . ?
Mn3 Mn1 Mn2 168.8(2) 7_655 . ?
Bi3 Mn1 Bi2 32.32(11) . . ?
Bi3 Mn1 Bi2 147.68(11) 8_665 . ?
Bi3 Mn1 Bi2 32.32(11) 2_545 . ?
Bi3 Mn1 Bi2 147.68(11) 7_655 . ?
Mn3 Mn1 Bi2 130.8(2) . . ?
Mn3 Mn1 Bi2 49.2(2) 7_655 . ?
Mn2 Mn1 Bi2 119.636(3) . . ?
Bi3 Mn1 Mn2 73.24(5) . 7_655 ?
Bi3 Mn1 Mn2 106.76(5) 8_665 7_655 ?
Bi3 Mn1 Mn2 73.24(5) 2_545 7_655 ?
Bi3 Mn1 Mn2 106.76(5) 7_655 7_655 ?
Mn3 Mn1 Mn2 168.8(2) . 7_655 ?
Mn3 Mn1 Mn2 11.2(2) 7_655 7_655 ?
Mn2 Mn1 Mn2 180.0 . 7_655 ?
Bi2 Mn1 Mn2 60.364(2) . 7_655 ?
Bi3 Mn1 Bi2 147.68(11) . 7_655 ?
Bi3 Mn1 Bi2 32.32(11) 8_665 7_655 ?
Bi3 Mn1 Bi2 147.68(11) 2_545 7_655 ?
Bi3 Mn1 Bi2 32.32(11) 7_655 7_655 ?
Mn3 Mn1 Bi2 49.2(2) . 7_655 ?
Mn3 Mn1 Bi2 130.8(2) 7_655 7_655 ?
Mn2 Mn1 Bi2 60.364(2) . 7_655 ?
Bi2 Mn1 Bi2 180.0 . 7_655 ?
Mn2 Mn1 Bi2 119.636(2) 7_655 7_655 ?
Bi3 Mn1 Mn1 56.379(9) . 5_655 ?
Bi3 Mn1 Mn1 123.621(9) 8_665 5_655 ?
Bi3 Mn1 Mn1 56.379(9) 2_545 5_655 ?
Bi3 Mn1 Mn1 123.621(9) 7_655 5_655 ?
Mn3 Mn1 Mn1 71.0(2) . 5_655 ?
Mn3 Mn1 Mn1 109.0(2) 7_655 5_655 ?
Mn2 Mn1 Mn1 59.818(1) . 5_655 ?
Bi2 Mn1 Mn1 59.818(1) . 5_655 ?
Mn2 Mn1 Mn1 120.182(1) 7_655 5_655 ?
Bi2 Mn1 Mn1 120.182(1) 7_655 5_655 ?
Mn3 Mn2 Mn3 180.0 4_665 . ?
Mn3 Mn2 Bi1 89.998(4) 4_665 . ?
Mn3 Mn2 Bi1 90.000(3) . . ?
Mn3 Mn2 Bi1 90.004(1) 4_665 2_655 ?
Mn3 Mn2 Bi1 90.000(1) . 2_655 ?
Bi1 Mn2 Bi1 120.0 . 2_655 ?
Mn3 Mn2 Bi1 89.998(3) 4_665 3_665 ?
Mn3 Mn2 Bi1 90.000(2) . 3_665 ?
Bi1 Mn2 Bi1 120.0 . 3_665 ?
Bi1 Mn2 Bi1 120.0 2_655 3_665 ?
Mn3 Mn2 Mn1 59.820(4) 4_665 4_665 ?
Mn3 Mn2 Mn1 120.182(4) . 4_665 ?
Bi1 Mn2 Mn1 149.818(1) . 4_665 ?
Bi1 Mn2 Mn1 64.392(1) 2_655 4_665 ?
Bi1 Mn2 Mn1 64.4 3_665 4_665 ?
Mn3 Mn2 Mn1 120.184(3) 4_665 . ?
Mn3 Mn2 Mn1 59.818(3) . . ?
Bi1 Mn2 Mn1 64.4 . . ?
Bi1 Mn2 Mn1 64.4 2_655 . ?
Bi1 Mn2 Mn1 149.818(1) 3_665 . ?
Mn1 Mn2 Mn1 128.784(1) 4_665 . ?
Mn3 Mn2 Mn1 120.184(4) 4_665 2_655 ?
Mn3 Mn2 Mn1 59.818(4) . 2_655 ?
Bi1 Mn2 Mn1 149.818(1) . 2_655 ?
Bi1 Mn2 Mn1 64.392(1) 2_655 2_655 ?
Bi1 Mn2 Mn1 64.4 3_665 2_655 ?
Mn1 Mn2 Mn1 60.364(2) 4_665 2_655 ?
Mn1 Mn2 Mn1 96.942(2) . 2_655 ?
Mn3 Mn2 Mn1 59.820(3) 4_665 5_655 ?
Mn3 Mn2 Mn1 120.182(3) . 5_655 ?
Bi1 Mn2 Mn1 64.392(1) . 5_655 ?
Bi1 Mn2 Mn1 64.4 2_655 5_655 ?
Bi1 Mn2 Mn1 149.818(1) 3_665 5_655 ?
Mn1 Mn2 Mn1 96.942(1) 4_665 5_655 ?
Mn1 Mn2 Mn1 60.364(1) . 5_655 ?
Mn1 Mn2 Mn1 128.784(1) 2_655 5_655 ?
Mn3 Mn2 Mn1 59.814(2) 4_665 6 ?
Mn3 Mn2 Mn1 120.182(2) . 6 ?
Bi1 Mn2 Mn1 64.392(1) . 6 ?
Bi1 Mn2 Mn1 149.818(1) 2_655 6 ?
Bi1 Mn2 Mn1 64.4 3_665 6 ?
Mn1 Mn2 Mn1 96.942(1) 4_665 6 ?
Mn1 Mn2 Mn1 128.784(1) . 6 ?
Mn1 Mn2 Mn1 128.784(1) 2_655 6 ?
Mn1 Mn2 Mn1 96.942(1) 5_655 6 ?
Mn3 Mn2 Mn1 120.178(2) 4_665 3_665 ?
Mn3 Mn2 Mn1 59.818(2) . 3_665 ?
Bi1 Mn2 Mn1 64.392(1) . 3_665 ?
Bi1 Mn2 Mn1 149.818(1) 2_655 3_665 ?
Bi1 Mn2 Mn1 64.4 3_665 3_665 ?
Mn1 Mn2 Mn1 128.784(1) 4_665 3_665 ?
Mn1 Mn2 Mn1 96.942(1) . 3_665 ?
Mn1 Mn2 Mn1 96.942(1) 2_655 3_665 ?
Mn1 Mn2 Mn1 128.784(1) 5_655 3_665 ?
Mn1 Mn2 Mn1 60.364(2) 6 3_665 ?
Mn2 Mn3 Mn3 0.0 . 4_665 ?
Mn2 Mn3 Bi2 180.0 . 7_655 ?
Mn3 Mn3 Bi2 180.0 4_665 7_655 ?
Mn2 Mn3 Mn1 109.0(2) . . ?
Mn3 Mn3 Mn1 109.0(2) 4_665 . ?
Bi2 Mn3 Mn1 71.0(2) 7_655 . ?
Mn2 Mn3 Mn1 109.0(2) . 2_655 ?
Mn3 Mn3 Mn1 109.0(2) 4_665 2_655 ?
Bi2 Mn3 Mn1 71.0(2) 7_655 2_655 ?
Mn1 Mn3 Mn1 110.0(2) . 2_655 ?
Mn2 Mn3 Mn1 109.0(2) . 3_665 ?
Mn3 Mn3 Mn1 109.0(2) 4_665 3_665 ?
Bi2 Mn3 Mn1 71.0(2) 7_655 3_665 ?
Mn1 Mn3 Mn1 110.0(2) . 3_665 ?
Mn1 Mn3 Mn1 110.0(2) 2_655 3_665 ?
Mn2 Mn3 Bi3 146.06(16) . 8_665 ?
Mn3 Mn3 Bi3 146.06(16) 4_665 8_665 ?
Bi2 Mn3 Bi3 33.94(16) 7_655 8_665 ?
Mn1 Mn3 Bi3 57.74(16) . 8_665 ?
Mn1 Mn3 Bi3 57.74(16) 2_655 8_665 ?
Mn1 Mn3 Bi3 105.0(4) 3_665 8_665 ?
Mn2 Mn3 Bi3 146.06(16) . 7_655 ?
Mn3 Mn3 Bi3 146.06(15) 4_665 7_655 ?
Bi2 Mn3 Bi3 33.94(16) 7_655 7_655 ?
Mn1 Mn3 Bi3 57.74(16) . 7_655 ?
Mn1 Mn3 Bi3 105.0(4) 2_655 7_655 ?
Mn1 Mn3 Bi3 57.74(16) 3_665 7_655 ?
Bi3 Mn3 Bi3 57.8(3) 8_665 7_655 ?
Mn2 Mn3 Bi3 146.06(16) . 9 ?
Mn3 Mn3 Bi3 146.06(16) 4_665 9 ?
Bi2 Mn3 Bi3 33.94(16) 7_655 9 ?
Mn1 Mn3 Bi3 105.0(4) . 9 ?
Mn1 Mn3 Bi3 57.74(16) 2_655 9 ?
Mn1 Mn3 Bi3 57.74(16) 3_665 9 ?
Bi3 Mn3 Bi3 57.8(3) 8_665 9 ?
Bi3 Mn3 Bi3 57.8(3) 7_655 9 ?
Mn2 Mn3 Bi1 78.0(2) . . ?
Mn3 Mn3 Bi1 78.0(2) 4_665 . ?
Bi2 Mn3 Bi1 102.0(2) 7_655 . ?
Mn1 Mn3 Bi1 66.753(11) . . ?
Mn1 Mn3 Bi1 173.0(5) 2_655 . ?
Mn1 Mn3 Bi1 66.753(11) 3_665 . ?
Bi3 Mn3 Bi1 116.5(2) 8_665 . ?
Bi3 Mn3 Bi1 68.09(13) 7_655 . ?
Bi3 Mn3 Bi1 116.5(2) 9 . ?

_refine_diff_density_max         2.008
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.428



####################################################################### 
# 
# 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_GA_28_XG_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2289289'
loop_
_audit_author_name
_audit_author_address
'Xin Gui'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi0.99 Cu0.04 Mn0.96'
_chemical_formula_weight         261.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

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

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

_cell_length_a                   8.61100(14)
_cell_length_b                   8.61100(14)
_cell_length_c                   5.80730(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     372.917(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6321
_cell_measurement_theta_min      2.731
_cell_measurement_theta_max      30.531

_exptl_crystal_description       shinycrystal
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    9.302
_exptl_crystal_F_000             855
_exptl_transmission_factor_min   0.0180
_exptl_transmission_factor_max   0.2674
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    99.211
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_max  0.2674
_exptl_absorpt_correction_T_min  0.0180
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerD8QUESTECO
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6321
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         30.531
_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             389
_reflns_number_gt                377
_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       APEX4
_computing_cell_refinement       SHELX
_computing_data_reduction        APEX4
_computing_structure_solution    SHELX
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    VESTA
_computing_publication_material  VESTA_AND_SHELX
_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)+(0.0235P)²+3.4934P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         389
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.407
_refine_ls_restrained_S_all      1.407
_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
Bi1 Bi 0.85274(3) 0.14726(3) 0.250000 0.01291(18) Uani 1 2 d S T P . .
Bi2 Bi 0.333333 -0.333333 0.250000 0.0106(3) Uani 0.820(4) 6 d S T . . .
Bi3 Bi 0.2280(6) -0.2280(6) 0.250000 0.0106(5) Uani 0.0402(12) 2 d S T . . .
Mn1 Mn 0.500000 0.000000 0.000000 0.0138(3) Uani 1 2 d S . P . .
Mn2 Mn 0.666667 0.333333 0.250000 0.0082(15) Uani 0.49(7) 6 d S T P . .
Cu1 Cu 0.666667 0.333333 0.250000 0.0082(15) Uani 0.16(7) 6 d S T P . .
Mn3 Mn 0.666667 0.333333 0.152(2) 0.0082(15) Uani 0.176 3 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
Bi1 Mn2 2.7752(4) . ?
Bi1 Mn3 2.833(3) . ?
Bi1 Mn3 2.833(3) 4_665 ?
Bi1 Bi3 2.987(7) 2_655 ?
Bi1 Bi3 2.987(7) 3_655 ?
Bi1 Mn1 3.0150(2) . ?
Bi1 Mn1 3.0150(2) 4_665 ?
Bi1 Mn1 3.0150(2) 5_655 ?
Bi1 Mn1 3.0150(2) 2_655 ?
Bi1 Bi3 3.144(3) 7_655 ?
Bi1 Bi3 3.144(3) 7_656 ?
Bi2 Bi3 1.570(9) 3_655 ?
Bi2 Bi3 1.570(9) 2_545 ?
Bi2 Bi3 1.570(9) . ?
Bi2 Mn3 2.336(13) 10_546 ?
Bi2 Mn3 2.336(13) 7_655 ?
Bi2 Mn1 2.87870(4) 2_545 ?
Bi2 Mn1 2.87870(4) 5_655 ?
Bi2 Mn1 2.87870(4) 4 ?
Bi2 Mn1 2.87870(4) . ?
Bi2 Mn1 2.87870(3) 6_545 ?
Bi2 Mn1 2.87870(4) 3_655 ?
Bi2 Mn2 2.90365(5) 7_655 ?
Bi3 Mn1 2.6171(11) 2_545 ?
Bi3 Mn1 2.6171(11) 5_655 ?
Bi3 Mn1 2.6171(11) 4 ?
Bi3 Mn1 2.6171(11) . ?
Bi3 Bi3 2.720(15) 2_545 ?
Bi3 Bi3 2.720(15) 3_655 ?
Bi3 Mn3 2.815(12) 10_546 ?
Bi3 Mn3 2.815(12) 7_655 ?
Mn1 Mn3 2.639(4) . ?
Mn1 Mn3 2.639(4) 7_655 ?
Mn1 Mn2 2.87870(4) . ?
Mn1 Mn2 2.87872(3) 7_655 ?
Mn1 Mn1 2.90365(5) 5_655 ?
Mn2 Mn3 0.567(13) 4_665 ?
Mn2 Mn3 0.567(13) . ?
Mn3 Mn3 1.13(3) 4_665 ?

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
Mn2 Bi1 Mn3 11.6(3) . . ?
Mn2 Bi1 Mn3 11.6(3) . 4_665 ?
Mn3 Bi1 Mn3 23.1(5) . 4_665 ?
Mn2 Bi1 Bi3 99.55(11) . 2_655 ?
Mn3 Bi1 Bi3 99.36(10) . 2_655 ?
Mn3 Bi1 Bi3 99.36(10) 4_665 2_655 ?
Mn2 Bi1 Bi3 99.55(11) . 3_655 ?
Mn3 Bi1 Bi3 99.36(10) . 3_655 ?
Mn3 Bi1 Bi3 99.36(10) 4_665 3_655 ?
Bi3 Bi1 Bi3 160.9(2) 2_655 3_655 ?
Mn2 Bi1 Mn1 59.454(6) . . ?
Mn3 Bi1 Mn1 53.53(12) . . ?
Mn3 Bi1 Mn1 66.33(17) 4_665 . ?
Bi3 Bi1 Mn1 142.04(7) 2_655 . ?
Bi3 Bi1 Mn1 51.70(8) 3_655 . ?
Mn2 Bi1 Mn1 59.454(6) . 4_665 ?
Mn3 Bi1 Mn1 66.33(17) . 4_665 ?
Mn3 Bi1 Mn1 53.53(12) 4_665 4_665 ?
Bi3 Bi1 Mn1 51.70(8) 2_655 4_665 ?
Bi3 Bi1 Mn1 142.04(7) 3_655 4_665 ?
Mn1 Bi1 Mn1 118.908(13) . 4_665 ?
Mn2 Bi1 Mn1 59.454(6) . 5_655 ?
Mn3 Bi1 Mn1 66.33(17) . 5_655 ?
Mn3 Bi1 Mn1 53.53(12) 4_665 5_655 ?
Bi3 Bi1 Mn1 142.04(7) 2_655 5_655 ?
Bi3 Bi1 Mn1 51.70(8) 3_655 5_655 ?
Mn1 Bi1 Mn1 57.572(4) . 5_655 ?
Mn1 Bi1 Mn1 91.126(8) 4_665 5_655 ?
Mn2 Bi1 Mn1 59.454(6) . 2_655 ?
Mn3 Bi1 Mn1 53.53(12) . 2_655 ?
Mn3 Bi1 Mn1 66.33(17) 4_665 2_655 ?
Bi3 Bi1 Mn1 51.70(8) 2_655 2_655 ?
Bi3 Bi1 Mn1 142.04(7) 3_655 2_655 ?
Mn1 Bi1 Mn1 91.126(8) . 2_655 ?
Mn1 Bi1 Mn1 57.572(4) 4_665 2_655 ?
Mn1 Bi1 Mn1 118.908(13) 5_655 2_655 ?
Mn2 Bi1 Bi3 67.47(14) . 7_655 ?
Mn3 Bi1 Bi3 55.9(3) . 7_655 ?
Mn3 Bi1 Bi3 79.0(3) 4_665 7_655 ?
Bi3 Bi1 Bi3 93.647(18) 2_655 7_655 ?
Bi3 Bi1 Bi3 93.647(18) 3_655 7_655 ?
Mn1 Bi1 Bi3 50.24(5) . 7_655 ?
Mn1 Bi1 Bi3 104.48(10) 4_665 7_655 ?
Mn1 Bi1 Bi3 104.48(10) 5_655 7_655 ?
Mn1 Bi1 Bi3 50.24(5) 2_655 7_655 ?
Mn2 Bi1 Bi3 67.47(14) . 7_656 ?
Mn3 Bi1 Bi3 79.0(3) . 7_656 ?
Mn3 Bi1 Bi3 55.9(3) 4_665 7_656 ?
Bi3 Bi1 Bi3 93.647(18) 2_655 7_656 ?
Bi3 Bi1 Bi3 93.647(18) 3_655 7_656 ?
Mn1 Bi1 Bi3 104.48(10) . 7_656 ?
Mn1 Bi1 Bi3 50.24(5) 4_665 7_656 ?
Mn1 Bi1 Bi3 50.24(5) 5_655 7_656 ?
Mn1 Bi1 Bi3 104.48(10) 2_655 7_656 ?
Bi3 Bi1 Bi3 134.9(3) 7_655 7_656 ?
Bi3 Bi2 Bi3 120.002(1) 3_655 2_545 ?
Bi3 Bi2 Bi3 120.0 3_655 . ?
Bi3 Bi2 Bi3 119.999(1) 2_545 . ?
Bi3 Bi2 Mn3 90.0 3_655 10_546 ?
Bi3 Bi2 Mn3 90.000(1) 2_545 10_546 ?
Bi3 Bi2 Mn3 90.0 . 10_546 ?
Bi3 Bi2 Mn3 90.000(1) 3_655 7_655 ?
Bi3 Bi2 Mn3 89.999(1) 2_545 7_655 ?
Bi3 Bi2 Mn3 90.0 . 7_655 ?
Mn3 Bi2 Mn3 180.0 10_546 7_655 ?
Bi3 Bi2 Mn1 149.713(1) 3_655 2_545 ?
Bi3 Bi2 Mn1 64.4 2_545 2_545 ?
Bi3 Bi2 Mn1 64.421(1) . 2_545 ?
Mn3 Bi2 Mn1 120.288(1) 10_546 2_545 ?
Mn3 Bi2 Mn1 59.713(1) 7_655 2_545 ?
Bi3 Bi2 Mn1 64.4 3_655 5_655 ?
Bi3 Bi2 Mn1 149.713(1) 2_545 5_655 ?
Bi3 Bi2 Mn1 64.421(1) . 5_655 ?
Mn3 Bi2 Mn1 59.713(1) 10_546 5_655 ?
Mn3 Bi2 Mn1 120.288(1) 7_655 5_655 ?
Mn1 Bi2 Mn1 128.842(1) 2_545 5_655 ?
Bi3 Bi2 Mn1 149.713(1) 3_655 4 ?
Bi3 Bi2 Mn1 64.4 2_545 4 ?
Bi3 Bi2 Mn1 64.421(1) . 4 ?
Mn3 Bi2 Mn1 59.713(1) 10_546 4 ?
Mn3 Bi2 Mn1 120.288(1) 7_655 4 ?
Mn1 Bi2 Mn1 60.574(1) 2_545 4 ?
Mn1 Bi2 Mn1 96.804(1) 5_655 4 ?
Bi3 Bi2 Mn1 64.4 3_655 . ?
Bi3 Bi2 Mn1 149.713(1) 2_545 . ?
Bi3 Bi2 Mn1 64.421(1) . . ?
Mn3 Bi2 Mn1 120.288(1) 10_546 . ?
Mn3 Bi2 Mn1 59.713(1) 7_655 . ?
Mn1 Bi2 Mn1 96.804(1) 2_545 . ?
Mn1 Bi2 Mn1 60.574(1) 5_655 . ?
Mn1 Bi2 Mn1 128.8 4 . ?
Bi3 Bi2 Mn1 64.4 3_655 6_545 ?
Bi3 Bi2 Mn1 64.4 2_545 6_545 ?
Bi3 Bi2 Mn1 149.713(1) . 6_545 ?
Mn3 Bi2 Mn1 59.712(1) 10_546 6_545 ?
Mn3 Bi2 Mn1 120.286(1) 7_655 6_545 ?
Mn1 Bi2 Mn1 128.8 2_545 6_545 ?
Mn1 Bi2 Mn1 96.804(1) 5_655 6_545 ?
Mn1 Bi2 Mn1 96.804(1) 4 6_545 ?
Mn1 Bi2 Mn1 128.8 . 6_545 ?
Bi3 Bi2 Mn1 64.4 3_655 3_655 ?
Bi3 Bi2 Mn1 64.422(1) 2_545 3_655 ?
Bi3 Bi2 Mn1 149.713(1) . 3_655 ?
Mn3 Bi2 Mn1 120.286(1) 10_546 3_655 ?
Mn3 Bi2 Mn1 59.712(1) 7_655 3_655 ?
Mn1 Bi2 Mn1 96.804(1) 2_545 3_655 ?
Mn1 Bi2 Mn1 128.8 5_655 3_655 ?
Mn1 Bi2 Mn1 128.8 4 3_655 ?
Mn1 Bi2 Mn1 96.804(1) . 3_655 ?
Mn1 Bi2 Mn1 60.574(1) 6_545 3_655 ?
Bi3 Bi2 Mn2 90.000(1) 3_655 7_655 ?
Bi3 Bi2 Mn2 90.0 2_545 7_655 ?
Bi3 Bi2 Mn2 90.0 . 7_655 ?
Mn3 Bi2 Mn2 180.0 10_546 7_655 ?
Mn3 Bi2 Mn2 0.0 7_655 7_655 ?
Mn1 Bi2 Mn2 59.713(1) 2_545 7_655 ?
Mn1 Bi2 Mn2 120.288(1) 5_655 7_655 ?
Mn1 Bi2 Mn2 120.288(1) 4 7_655 ?
Mn1 Bi2 Mn2 59.713(1) . 7_655 ?
Mn1 Bi2 Mn2 120.286(1) 6_545 7_655 ?
Mn1 Bi2 Mn2 59.712(1) 3_655 7_655 ?
Bi2 Bi3 Mn1 82.81(19) . 2_545 ?
Bi2 Bi3 Mn1 82.81(19) . 5_655 ?
Mn1 Bi3 Mn1 165.6(4) 2_545 5_655 ?
Bi2 Bi3 Mn1 82.81(19) . 4 ?
Mn1 Bi3 Mn1 67.39(3) 2_545 4 ?
Mn1 Bi3 Mn1 110.68(7) 5_655 4 ?
Bi2 Bi3 Mn1 82.81(19) . . ?
Mn1 Bi3 Mn1 110.68(7) 2_545 . ?
Mn1 Bi3 Mn1 67.39(3) 5_655 . ?
Mn1 Bi3 Mn1 165.6(4) 4 . ?
Bi2 Bi3 Bi3 30.000(1) . 2_545 ?
Mn1 Bi3 Bi3 58.69(18) 2_545 2_545 ?
Mn1 Bi3 Bi3 107.63(18) 5_655 2_545 ?
Mn1 Bi3 Bi3 58.69(18) 4 2_545 ?
Mn1 Bi3 Bi3 107.63(18) . 2_545 ?
Bi2 Bi3 Bi3 30.000(1) . 3_655 ?
Mn1 Bi3 Bi3 107.63(18) 2_545 3_655 ?
Mn1 Bi3 Bi3 58.69(18) 5_655 3_655 ?
Mn1 Bi3 Bi3 107.63(18) 4 3_655 ?
Mn1 Bi3 Bi3 58.69(18) . 3_655 ?
Bi3 Bi3 Bi3 60.0 2_545 3_655 ?
Bi2 Bi3 Mn3 56.1(2) . 10_546 ?
Mn1 Bi3 Mn3 113.0(2) 2_545 10_546 ?
Mn1 Bi3 Mn3 57.98(8) 5_655 10_546 ?
Mn1 Bi3 Mn3 57.98(8) 4 10_546 ?
Mn1 Bi3 Mn3 113.0(2) . 10_546 ?
Bi3 Bi3 Mn3 61.11(17) 2_545 10_546 ?
Bi3 Bi3 Mn3 61.11(17) 3_655 10_546 ?
Bi2 Bi3 Mn3 56.1(2) . 7_655 ?
Mn1 Bi3 Mn3 57.98(8) 2_545 7_655 ?
Mn1 Bi3 Mn3 113.0(2) 5_655 7_655 ?
Mn1 Bi3 Mn3 113.0(2) 4 7_655 ?
Mn1 Bi3 Mn3 57.98(8) . 7_655 ?
Bi3 Bi3 Mn3 61.11(17) 2_545 7_655 ?
Bi3 Bi3 Mn3 61.11(17) 3_655 7_655 ?
Mn3 Bi3 Mn3 112.2(4) 10_546 7_655 ?
Bi2 Bi3 Bi1 140.44(11) . 2_545 ?
Mn1 Bi3 Bi1 64.70(9) 2_545 2_545 ?
Mn1 Bi3 Bi1 128.3(2) 5_655 2_545 ?
Mn1 Bi3 Bi1 64.70(9) 4 2_545 ?
Mn1 Bi3 Bi1 128.3(2) . 2_545 ?
Bi3 Bi3 Bi1 110.44(11) 2_545 2_545 ?
Bi3 Bi3 Bi1 170.45(11) 3_655 2_545 ?
Mn3 Bi3 Bi1 115.47(12) 10_546 2_545 ?
Mn3 Bi3 Bi1 115.47(12) 7_655 2_545 ?
Bi2 Bi3 Bi1 140.44(11) . 3_665 ?
Mn1 Bi3 Bi1 128.3(2) 2_545 3_665 ?
Mn1 Bi3 Bi1 64.70(9) 5_655 3_665 ?
Mn1 Bi3 Bi1 128.3(2) 4 3_665 ?
Mn1 Bi3 Bi1 64.70(9) . 3_665 ?
Bi3 Bi3 Bi1 170.45(11) 2_545 3_665 ?
Bi3 Bi3 Bi1 110.44(11) 3_655 3_665 ?
Mn3 Bi3 Bi1 115.47(12) 10_546 3_665 ?
Mn3 Bi3 Bi1 115.47(12) 7_655 3_665 ?
Bi1 Bi3 Bi1 79.1(2) 2_545 3_665 ?
Bi2 Bi3 Bi1 112.53(15) . 7_655 ?
Mn1 Bi3 Bi1 62.33(4) 2_545 7_655 ?
Mn1 Bi3 Bi1 124.08(9) 5_655 7_655 ?
Mn1 Bi3 Bi1 124.08(9) 4 7_655 ?
Mn1 Bi3 Bi1 62.33(4) . 7_655 ?
Bi3 Bi3 Bi1 109.38(12) 2_545 7_655 ?
Bi3 Bi3 Bi1 109.38(12) 3_655 7_655 ?
Mn3 Bi3 Bi1 168.6(3) 10_546 7_655 ?
Mn3 Bi3 Bi1 56.44(15) 7_655 7_655 ?
Bi1 Bi3 Bi1 72.81(14) 2_545 7_655 ?
Bi1 Bi3 Bi1 72.81(14) 3_665 7_655 ?
Bi3 Mn1 Bi3 180.00(12) 9 3_655 ?
Bi3 Mn1 Bi3 117.4(4) 9 . ?
Bi3 Mn1 Bi3 62.6(4) 3_655 . ?
Bi3 Mn1 Bi3 62.6(4) 9 7_655 ?
Bi3 Mn1 Bi3 117.4(4) 3_655 7_655 ?
Bi3 Mn1 Bi3 180.0 . 7_655 ?
Bi3 Mn1 Mn3 64.8(3) 9 . ?
Bi3 Mn1 Mn3 115.2(3) 3_655 . ?
Bi3 Mn1 Mn3 115.2(3) . . ?
Bi3 Mn1 Mn3 64.8(3) 7_655 . ?
Bi3 Mn1 Mn3 115.2(3) 9 7_655 ?
Bi3 Mn1 Mn3 64.8(3) 3_655 7_655 ?
Bi3 Mn1 Mn3 64.8(3) . 7_655 ?
Bi3 Mn1 Mn3 115.2(3) 7_655 7_655 ?
Mn3 Mn1 Mn3 180.0 . 7_655 ?
Bi3 Mn1 Mn2 73.66(9) 9 . ?
Bi3 Mn1 Mn2 106.34(9) 3_655 . ?
Bi3 Mn1 Mn2 106.34(9) . . ?
Bi3 Mn1 Mn2 73.66(9) 7_655 . ?
Mn3 Mn1 Mn2 10.7(3) . . ?
Mn3 Mn1 Mn2 169.3(3) 7_655 . ?
Bi3 Mn1 Bi2 147.23(19) 9 . ?
Bi3 Mn1 Bi2 32.77(19) 3_655 . ?
Bi3 Mn1 Bi2 32.77(19) . . ?
Bi3 Mn1 Bi2 147.23(19) 7_655 . ?
Mn3 Mn1 Bi2 130.1(3) . . ?
Mn3 Mn1 Bi2 49.9(3) 7_655 . ?
Mn2 Mn1 Bi2 119.426(2) . . ?
Bi3 Mn1 Mn2 106.34(9) 9 7_655 ?
Bi3 Mn1 Mn2 73.66(9) 3_655 7_655 ?
Bi3 Mn1 Mn2 73.66(9) . 7_655 ?
Bi3 Mn1 Mn2 106.34(9) 7_655 7_655 ?
Mn3 Mn1 Mn2 169.3(3) . 7_655 ?
Mn3 Mn1 Mn2 10.7(3) 7_655 7_655 ?
Mn2 Mn1 Mn2 180.0 . 7_655 ?
Bi2 Mn1 Mn2 60.574(1) . 7_655 ?
Bi3 Mn1 Bi2 32.77(19) 9 7_655 ?
Bi3 Mn1 Bi2 147.23(19) 3_655 7_655 ?
Bi3 Mn1 Bi2 147.23(19) . 7_655 ?
Bi3 Mn1 Bi2 32.77(19) 7_655 7_655 ?
Mn3 Mn1 Bi2 49.9(3) . 7_655 ?
Mn3 Mn1 Bi2 130.1(3) 7_655 7_655 ?
Mn2 Mn1 Bi2 60.574(1) . 7_655 ?
Bi2 Mn1 Bi2 180.0 . 7_655 ?
Mn2 Mn1 Bi2 119.426(1) 7_655 7_655 ?
Bi3 Mn1 Mn1 123.693(16) 9 5_655 ?
Bi3 Mn1 Mn1 56.307(16) 3_655 5_655 ?
Bi3 Mn1 Mn1 56.307(16) . 5_655 ?
Bi3 Mn1 Mn1 123.693(16) 7_655 5_655 ?
Mn3 Mn1 Mn1 70.4(3) . 5_655 ?
Mn3 Mn1 Mn1 109.6(3) 7_655 5_655 ?
Mn2 Mn1 Mn1 59.713(1) . 5_655 ?
Bi2 Mn1 Mn1 59.7 . 5_655 ?
Mn2 Mn1 Mn1 120.287(1) 7_655 5_655 ?
Bi2 Mn1 Mn1 120.287(1) 7_655 5_655 ?
Mn3 Mn2 Mn3 180.0 4_665 . ?
Mn3 Mn2 Bi1 89.998(5) 4_665 3_665 ?
Mn3 Mn2 Bi1 90.000(4) . 3_665 ?
Mn3 Mn2 Bi1 89.998(3) 4_665 2_655 ?
Mn3 Mn2 Bi1 90.000(3) . 2_655 ?
Bi1 Mn2 Bi1 120.0 3_665 2_655 ?
Mn3 Mn2 Bi1 90.004(2) 4_665 . ?
Mn3 Mn2 Bi1 90.000(1) . . ?
Bi1 Mn2 Bi1 120.0 3_665 . ?
Bi1 Mn2 Bi1 120.0 2_655 . ?
Mn3 Mn2 Mn1 120.289(4) 4_665 . ?
Mn3 Mn2 Mn1 59.713(3) . . ?
Bi1 Mn2 Mn1 64.4 3_665 . ?
Bi1 Mn2 Mn1 149.713(1) 2_655 . ?
Bi1 Mn2 Mn1 64.421(1) . . ?
Mn3 Mn2 Mn1 59.715(5) 4_665 4_665 ?
Mn3 Mn2 Mn1 120.287(4) . 4_665 ?
Bi1 Mn2 Mn1 149.713(1) 3_665 4_665 ?
Bi1 Mn2 Mn1 64.4 2_655 4_665 ?
Bi1 Mn2 Mn1 64.421(1) . 4_665 ?
Mn1 Mn2 Mn1 128.8 . 4_665 ?
Mn3 Mn2 Mn1 120.289(4) 4_665 2_655 ?
Mn3 Mn2 Mn1 59.713(5) . 2_655 ?
Bi1 Mn2 Mn1 149.713(1) 3_665 2_655 ?
Bi1 Mn2 Mn1 64.421(1) 2_655 2_655 ?
Bi1 Mn2 Mn1 64.4 . 2_655 ?
Mn1 Mn2 Mn1 96.804(1) . 2_655 ?
Mn1 Mn2 Mn1 60.574(1) 4_665 2_655 ?
Mn3 Mn2 Mn1 59.715(4) 4_665 5_655 ?
Mn3 Mn2 Mn1 120.287(4) . 5_655 ?
Bi1 Mn2 Mn1 64.4 3_665 5_655 ?
Bi1 Mn2 Mn1 149.713(1) 2_655 5_655 ?
Bi1 Mn2 Mn1 64.4 . 5_655 ?
Mn1 Mn2 Mn1 60.574(1) . 5_655 ?
Mn1 Mn2 Mn1 96.804(1) 4_665 5_655 ?
Mn1 Mn2 Mn1 128.8 2_655 5_655 ?
Mn3 Mn2 Mn1 59.709(2) 4_665 6 ?
Mn3 Mn2 Mn1 120.287(2) . 6 ?
Bi1 Mn2 Mn1 64.421(1) 3_665 6 ?
Bi1 Mn2 Mn1 64.4 2_655 6 ?
Bi1 Mn2 Mn1 149.713(1) . 6 ?
Mn1 Mn2 Mn1 128.8 . 6 ?
Mn1 Mn2 Mn1 96.804(1) 4_665 6 ?
Mn1 Mn2 Mn1 128.8 2_655 6 ?
Mn1 Mn2 Mn1 96.804(1) 5_655 6 ?
Mn3 Mn2 Mn1 120.283(2) 4_665 3_665 ?
Mn3 Mn2 Mn1 59.713(2) . 3_665 ?
Bi1 Mn2 Mn1 64.421(1) 3_665 3_665 ?
Bi1 Mn2 Mn1 64.4 2_655 3_665 ?
Bi1 Mn2 Mn1 149.713(1) . 3_665 ?
Mn1 Mn2 Mn1 96.804(1) . 3_665 ?
Mn1 Mn2 Mn1 128.8 4_665 3_665 ?
Mn1 Mn2 Mn1 96.804(1) 2_655 3_665 ?
Mn1 Mn2 Mn1 128.842(1) 5_655 3_665 ?
Mn1 Mn2 Mn1 60.574(1) 6 3_665 ?
Mn3 Mn2 Bi2 180.0 4_665 7_655 ?
Mn3 Mn2 Bi2 0.001(2) . 7_655 ?
Bi1 Mn2 Bi2 90.000(1) 3_665 7_655 ?
Bi1 Mn2 Bi2 90.000(1) 2_655 7_655 ?
Bi1 Mn2 Bi2 90.0 . 7_655 ?
Mn1 Mn2 Bi2 59.713(1) . 7_655 ?
Mn1 Mn2 Bi2 120.288(1) 4_665 7_655 ?
Mn1 Mn2 Bi2 59.713(1) 2_655 7_655 ?
Mn1 Mn2 Bi2 120.288(1) 5_655 7_655 ?
Mn1 Mn2 Bi2 120.286(1) 6 7_655 ?
Mn1 Mn2 Bi2 59.712(1) 3_665 7_655 ?
Mn2 Mn3 Mn3 0.002(1) . 4_665 ?
Mn2 Mn3 Bi2 180.0 . 7_655 ?
Mn3 Mn3 Bi2 180.0 4_665 7_655 ?
Mn2 Mn3 Mn1 109.6(3) . . ?
Mn3 Mn3 Mn1 109.6(3) 4_665 . ?
Bi2 Mn3 Mn1 70.4(3) 7_655 . ?
Mn2 Mn3 Mn1 109.6(3) . 2_655 ?
Mn3 Mn3 Mn1 109.6(3) 4_665 2_655 ?
Bi2 Mn3 Mn1 70.4(3) 7_655 2_655 ?
Mn1 Mn3 Mn1 109.4(3) . 2_655 ?
Mn2 Mn3 Mn1 109.6(3) . 3_665 ?
Mn3 Mn3 Mn1 109.6(3) 4_665 3_665 ?
Bi2 Mn3 Mn1 70.4(3) 7_655 3_665 ?
Mn1 Mn3 Mn1 109.4(3) . 3_665 ?
Mn1 Mn3 Mn1 109.4(3) 2_655 3_665 ?
Mn2 Mn3 Bi3 146.1(2) . 9 ?
Mn3 Mn3 Bi3 146.1(2) 4_665 9 ?
Bi2 Mn3 Bi3 33.9(2) 7_655 9 ?
Mn1 Mn3 Bi3 57.24(19) . 9 ?
Mn1 Mn3 Bi3 104.3(4) 2_655 9 ?
Mn1 Mn3 Bi3 57.25(19) 3_665 9 ?
Mn2 Mn3 Bi3 146.1(2) . 8_665 ?
Mn3 Mn3 Bi3 146.1(2) 4_665 8_665 ?
Bi2 Mn3 Bi3 33.9(2) 7_655 8_665 ?
Mn1 Mn3 Bi3 104.3(4) . 8_665 ?
Mn1 Mn3 Bi3 57.24(19) 2_655 8_665 ?
Mn1 Mn3 Bi3 57.25(19) 3_665 8_665 ?
Bi3 Mn3 Bi3 57.8(3) 9 8_665 ?
Mn2 Mn3 Bi3 146.1(2) . 7_655 ?
Mn3 Mn3 Bi3 146.1(2) 4_665 7_655 ?
Bi2 Mn3 Bi3 33.9(2) 7_655 7_655 ?
Mn1 Mn3 Bi3 57.25(19) . 7_655 ?
Mn1 Mn3 Bi3 57.25(19) 2_655 7_655 ?
Mn1 Mn3 Bi3 104.3(4) 3_665 7_655 ?
Bi3 Mn3 Bi3 57.8(3) 9 7_655 ?
Bi3 Mn3 Bi3 57.8(3) 8_665 7_655 ?
Mn2 Mn3 Bi1 78.4(3) . 2_655 ?
Mn3 Mn3 Bi1 78.4(3) 4_665 2_655 ?
Bi2 Mn3 Bi1 101.6(3) 7_655 2_655 ?
Mn1 Mn3 Bi1 172.0(5) . 2_655 ?
Mn1 Mn3 Bi1 66.772(17) 2_655 2_655 ?
Mn1 Mn3 Bi1 66.773(17) 3_665 2_655 ?
Bi3 Mn3 Bi1 116.1(3) 9 2_655 ?
Bi3 Mn3 Bi1 67.64(19) 8_665 2_655 ?
Bi3 Mn3 Bi1 116.1(3) 7_655 2_655 ?
Mn2 Mn3 Bi1 78.4(3) . 3_665 ?
Mn3 Mn3 Bi1 78.4(3) 4_665 3_665 ?
Bi2 Mn3 Bi1 101.6(3) 7_655 3_665 ?
Mn1 Mn3 Bi1 66.772(17) . 3_665 ?
Mn1 Mn3 Bi1 172.0(5) 2_655 3_665 ?
Mn1 Mn3 Bi1 66.773(17) 3_665 3_665 ?
Bi3 Mn3 Bi1 67.64(19) 9 3_665 ?
Bi3 Mn3 Bi1 116.1(3) 8_665 3_665 ?
Bi3 Mn3 Bi1 116.1(3) 7_655 3_665 ?
Bi1 Mn3 Bi1 116.09(17) 2_655 3_665 ?

_refine_diff_density_max         1.606
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.648



####################################################################### 
# 
# 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_mo_Zhang_20230403_GuiXin_Cu150K_0m
_database_code_depnum_ccdc_archive 'CCDC 2289292'
loop_
_audit_author_name
_audit_author_address
'Xin Gui'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi0.99 Cu0.14 Mn0.86'
_chemical_formula_weight         262.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

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

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

_cell_length_a                   8.6617(2)
_cell_length_b                   8.6617(2)
_cell_length_c                   5.7386(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     372.86(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5185
_cell_measurement_theta_min      2.715
_cell_measurement_theta_max      29.000

_exptl_crystal_description       shinycrystal
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    9.352
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   0.2475
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    99.919
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.2475
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerD8QUESTECO
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5185
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.715
_diffrn_reflns_theta_max         29.000
_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             339
_reflns_number_gt                320
_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       APEX4
_computing_cell_refinement       SHELX
_computing_data_reduction        APEX4
_computing_structure_solution    SHELX
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    VESTA
_computing_publication_material  VESTA_AND_SHELX
_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)+(0.0400P)²+6.8874P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         339
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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
Bi1 Bi 0.29595(8) 0.14798(4) 0.250000 0.0151(3) Uani 1 2 d S T P . .
Bi2 Bi 0.333333 -0.333333 0.250000 0.0143(4) Uani 0.738(5) 6 d S T . . .
Bi3 Bi 0.5387(9) -0.2306(5) 0.250000 0.0143(6) Uani 0.0739(17) 2 d S T . . .
Mn1 Mn 0.500000 0.000000 0.000000 0.0165(8) Uani 0.88(6) 2 d S . P . .
Cu1 Cu 0.500000 0.000000 0.000000 0.0165(8) Uani 0.12(6) 2 d S . P . .
Mn2 Mn 0.666667 0.333333 0.250000 0.017(5) Uani 0.25(9) 6 d S T P . .
Cu2 Cu 0.666667 0.333333 0.250000 0.017(5) Uani 0.20(9) 6 d S T P . .
Mn3 Mn 0.666667 0.333333 0.154(3) 0.017(5) Uani 0.2754 3 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
Bi1 Mn2 2.7808(6) . ?
Bi1 Mn3 2.835(4) 4_665 ?
Bi1 Mn3 2.835(4) . ?
Bi1 Mn1 3.0150(3) 6 ?
Bi1 Mn1 3.0150(3) 5_655 ?
Bi1 Mn1 3.0150(3) 3_665 ?
Bi1 Mn1 3.0150(3) . ?
Bi1 Bi3 3.036(5) 2_545 ?
Bi1 Bi3 3.036(5) 3_665 ?
Bi1 Bi3 3.126(3) 7_656 ?
Bi2 Bi3 1.541(7) 2_545 ?
Bi2 Bi3 1.541(7) 3_655 ?
Bi2 Bi3 1.541(7) . ?
Bi2 Mn3 2.320(19) 10_546 ?
Bi2 Mn3 2.320(19) 7_655 ?
Bi2 Mn2 2.86930(11) 7_656 ?
Bi2 Mn2 2.86930(10) 7_655 ?
Bi2 Mn1 2.88276(5) 2_545 ?
Bi2 Mn1 2.88276(5) 5_655 ?
Bi2 Mn1 2.88276(6) . ?
Bi2 Mn1 2.88276(6) 4 ?
Bi3 Mn1 2.6138(8) 3_655 ?
Bi3 Mn1 2.6137(8) 6_545 ?
Bi3 Mn1 2.6138(8) 5_655 ?
Bi3 Mn1 2.6137(8) . ?
Bi3 Bi3 2.669(12) 3_655 ?
Bi3 Bi3 2.669(12) 2_545 ?
Bi3 Mn3 2.785(16) 7_655 ?
Bi3 Mn3 2.785(16) 10_546 ?
Mn1 Mn3 2.652(6) . ?
Mn1 Mn3 2.652(6) 7_655 ?
Mn1 Mn1 2.86930(10) 5_655 ?
Mn1 Mn1 2.86930(10) 5_654 ?
Mn1 Mn2 2.88276(5) . ?
Mn1 Mn2 2.88278(6) 7_655 ?
Mn2 Mn3 0.550(19) 4_665 ?
Mn2 Mn3 0.550(19) . ?
Mn3 Mn3 1.10(4) 4_665 ?

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
Mn2 Bi1 Mn3 11.2(4) . 4_665 ?
Mn2 Bi1 Mn3 11.2(4) . . ?
Mn3 Bi1 Mn3 22.4(7) 4_665 . ?
Mn2 Bi1 Mn1 59.491(9) . 6 ?
Mn3 Bi1 Mn1 53.82(17) 4_665 6 ?
Mn3 Bi1 Mn1 66.1(2) . 6 ?
Mn2 Bi1 Mn1 59.491(9) . 5_655 ?
Mn3 Bi1 Mn1 53.82(17) 4_665 5_655 ?
Mn3 Bi1 Mn1 66.1(2) . 5_655 ?
Mn1 Bi1 Mn1 91.816(11) 6 5_655 ?
Mn2 Bi1 Mn1 59.491(9) . 3_665 ?
Mn3 Bi1 Mn1 66.1(2) 4_665 3_665 ?
Mn3 Bi1 Mn1 53.82(17) . 3_665 ?
Mn1 Bi1 Mn1 56.828(6) 6 3_665 ?
Mn1 Bi1 Mn1 118.982(19) 5_655 3_665 ?
Mn2 Bi1 Mn1 59.491(9) . . ?
Mn3 Bi1 Mn1 66.1(2) 4_665 . ?
Mn3 Bi1 Mn1 53.82(17) . . ?
Mn1 Bi1 Mn1 118.982(19) 6 . ?
Mn1 Bi1 Mn1 56.828(6) 5_655 . ?
Mn1 Bi1 Mn1 91.816(11) 3_665 . ?
Mn2 Bi1 Bi3 99.29(9) . 2_545 ?
Mn3 Bi1 Bi3 99.11(8) 4_665 2_545 ?
Mn3 Bi1 Bi3 99.11(8) . 2_545 ?
Mn1 Bi1 Bi3 142.25(5) 6 2_545 ?
Mn1 Bi1 Bi3 51.18(7) 5_655 2_545 ?
Mn1 Bi1 Bi3 142.25(5) 3_665 2_545 ?
Mn1 Bi1 Bi3 51.18(7) . 2_545 ?
Mn2 Bi1 Bi3 99.29(9) . 3_665 ?
Mn3 Bi1 Bi3 99.11(8) 4_665 3_665 ?
Mn3 Bi1 Bi3 99.11(8) . 3_665 ?
Mn1 Bi1 Bi3 51.18(7) 6 3_665 ?
Mn1 Bi1 Bi3 142.25(5) 5_655 3_665 ?
Mn1 Bi1 Bi3 51.18(7) 3_665 3_665 ?
Mn1 Bi1 Bi3 142.25(5) . 3_665 ?
Bi3 Bi1 Bi3 161.43(17) 2_545 3_665 ?
Mn2 Bi1 Bi3 66.63(12) . 7_656 ?
Mn3 Bi1 Bi3 55.4(4) 4_665 7_656 ?
Mn3 Bi1 Bi3 77.8(4) . 7_656 ?
Mn1 Bi1 Bi3 50.34(4) 6 7_656 ?
Mn1 Bi1 Bi3 50.34(4) 5_655 7_656 ?
Mn1 Bi1 Bi3 103.61(8) 3_665 7_656 ?
Mn1 Bi1 Bi3 103.61(8) . 7_656 ?
Bi3 Bi1 Bi3 93.670(16) 2_545 7_656 ?
Bi3 Bi1 Bi3 93.670(16) 3_665 7_656 ?
Bi3 Bi2 Bi3 120.0 2_545 3_655 ?
Bi3 Bi2 Bi3 120.0 2_545 . ?
Bi3 Bi2 Bi3 120.000(1) 3_655 . ?
Bi3 Bi2 Mn3 90.0 2_545 10_546 ?
Bi3 Bi2 Mn3 90.000(1) 3_655 10_546 ?
Bi3 Bi2 Mn3 90.0 . 10_546 ?
Bi3 Bi2 Mn3 90.0 2_545 7_655 ?
Bi3 Bi2 Mn3 90.0 3_655 7_655 ?
Bi3 Bi2 Mn3 90.000(1) . 7_655 ?
Mn3 Bi2 Mn3 180.0 10_546 7_655 ?
Bi3 Bi2 Mn2 90.0 2_545 7_656 ?
Bi3 Bi2 Mn2 90.0 3_655 7_656 ?
Bi3 Bi2 Mn2 90.0 . 7_656 ?
Mn3 Bi2 Mn2 0.0 10_546 7_656 ?
Mn3 Bi2 Mn2 180.0 7_655 7_656 ?
Bi3 Bi2 Mn2 90.0 2_545 7_655 ?
Bi3 Bi2 Mn2 90.0 3_655 7_655 ?
Bi3 Bi2 Mn2 90.000(1) . 7_655 ?
Mn3 Bi2 Mn2 180.0 10_546 7_655 ?
Mn3 Bi2 Mn2 0.0 7_655 7_655 ?
Mn2 Bi2 Mn2 180.0 7_656 7_655 ?
Bi3 Bi2 Mn1 64.3 2_545 2_545 ?
Bi3 Bi2 Mn1 64.298(1) 3_655 2_545 ?
Bi3 Bi2 Mn1 150.154(1) . 2_545 ?
Mn3 Bi2 Mn1 119.846(2) 10_546 2_545 ?
Mn3 Bi2 Mn1 60.155(2) 7_655 2_545 ?
Mn2 Bi2 Mn1 119.846(1) 7_656 2_545 ?
Mn2 Bi2 Mn1 60.155(1) 7_655 2_545 ?
Bi3 Bi2 Mn1 64.298(1) 2_545 5_655 ?
Bi3 Bi2 Mn1 150.154(1) 3_655 5_655 ?
Bi3 Bi2 Mn1 64.298(1) . 5_655 ?
Mn3 Bi2 Mn1 60.155(2) 10_546 5_655 ?
Mn3 Bi2 Mn1 119.846(1) 7_655 5_655 ?
Mn2 Bi2 Mn1 60.155(1) 7_656 5_655 ?
Mn2 Bi2 Mn1 119.846(1) 7_655 5_655 ?
Mn1 Bi2 Mn1 128.597(1) 2_545 5_655 ?
Bi3 Bi2 Mn1 64.298(1) 2_545 . ?
Bi3 Bi2 Mn1 150.154(1) 3_655 . ?
Bi3 Bi2 Mn1 64.298(1) . . ?
Mn3 Bi2 Mn1 119.846(1) 10_546 . ?
Mn3 Bi2 Mn1 60.155(1) 7_655 . ?
Mn2 Bi2 Mn1 119.846(1) 7_656 . ?
Mn2 Bi2 Mn1 60.155(1) 7_655 . ?
Mn1 Bi2 Mn1 97.383(1) 2_545 . ?
Mn1 Bi2 Mn1 59.691(2) 5_655 . ?
Bi3 Bi2 Mn1 64.298(1) 2_545 4 ?
Bi3 Bi2 Mn1 64.298(1) 3_655 4 ?
Bi3 Bi2 Mn1 150.154(1) . 4 ?
Mn3 Bi2 Mn1 60.155(1) 10_546 4 ?
Mn3 Bi2 Mn1 119.846(1) 7_655 4 ?
Mn2 Bi2 Mn1 60.155(1) 7_656 4 ?
Mn2 Bi2 Mn1 119.846(1) 7_655 4 ?
Mn1 Bi2 Mn1 59.691(2) 2_545 4 ?
Mn1 Bi2 Mn1 97.383(1) 5_655 4 ?
Mn1 Bi2 Mn1 128.597(1) . 4 ?
Bi2 Bi3 Mn1 83.62(15) . 3_655 ?
Bi2 Bi3 Mn1 83.62(15) . 6_545 ?
Mn1 Bi3 Mn1 66.58(2) 3_655 6_545 ?
Bi2 Bi3 Mn1 83.62(15) . 5_655 ?
Mn1 Bi3 Mn1 167.2(3) 3_655 5_655 ?
Mn1 Bi3 Mn1 111.88(5) 6_545 5_655 ?
Bi2 Bi3 Mn1 83.62(15) . . ?
Mn1 Bi3 Mn1 111.88(5) 3_655 . ?
Mn1 Bi3 Mn1 167.2(3) 6_545 . ?
Mn1 Bi3 Mn1 66.58(2) 5_655 . ?
Bi2 Bi3 Bi3 30.0 . 3_655 ?
Mn1 Bi3 Bi3 59.30(15) 3_655 3_655 ?
Mn1 Bi3 Bi3 59.30(15) 6_545 3_655 ?
Mn1 Bi3 Bi3 108.54(15) 5_655 3_655 ?
Mn1 Bi3 Bi3 108.54(15) . 3_655 ?
Bi2 Bi3 Bi3 30.0 . 2_545 ?
Mn1 Bi3 Bi3 108.54(15) 3_655 2_545 ?
Mn1 Bi3 Bi3 108.54(15) 6_545 2_545 ?
Mn1 Bi3 Bi3 59.30(15) 5_655 2_545 ?
Mn1 Bi3 Bi3 59.30(15) . 2_545 ?
Bi3 Bi3 Bi3 60.0 3_655 2_545 ?
Bi2 Bi3 Mn3 56.4(2) . 7_655 ?
Mn1 Bi3 Mn3 58.75(8) 3_655 7_655 ?
Mn1 Bi3 Mn3 113.31(18) 6_545 7_655 ?
Mn1 Bi3 Mn3 113.31(18) 5_655 7_655 ?
Mn1 Bi3 Mn3 58.75(8) . 7_655 ?
Bi3 Bi3 Mn3 61.4(2) 3_655 7_655 ?
Bi3 Bi3 Mn3 61.4(2) 2_545 7_655 ?
Bi2 Bi3 Mn3 56.4(2) . 10_546 ?
Mn1 Bi3 Mn3 113.31(18) 3_655 10_546 ?
Mn1 Bi3 Mn3 58.75(8) 6_545 10_546 ?
Mn1 Bi3 Mn3 58.75(8) 5_655 10_546 ?
Mn1 Bi3 Mn3 113.31(18) . 10_546 ?
Bi3 Bi3 Mn3 61.4(2) 3_655 10_546 ?
Bi3 Bi3 Mn3 61.4(2) 2_545 10_546 ?
Mn3 Bi3 Mn3 112.8(5) 7_655 10_546 ?
Bi2 Bi3 Bi1 140.71(8) . 2_655 ?
Mn1 Bi3 Bi1 127.6(2) 3_655 2_655 ?
Mn1 Bi3 Bi1 127.6(2) 6_545 2_655 ?
Mn1 Bi3 Bi1 63.99(8) 5_655 2_655 ?
Mn1 Bi3 Bi1 63.99(8) . 2_655 ?
Bi3 Bi3 Bi1 170.71(8) 3_655 2_655 ?
Bi3 Bi3 Bi1 110.72(8) 2_545 2_655 ?
Mn3 Bi3 Bi1 115.36(16) 7_655 2_655 ?
Mn3 Bi3 Bi1 115.36(16) 10_546 2_655 ?
Bi2 Bi3 Bi1 140.71(8) . 3_655 ?
Mn1 Bi3 Bi1 63.99(8) 3_655 3_655 ?
Mn1 Bi3 Bi1 63.99(8) 6_545 3_655 ?
Mn1 Bi3 Bi1 127.6(2) 5_655 3_655 ?
Mn1 Bi3 Bi1 127.6(2) . 3_655 ?
Bi3 Bi3 Bi1 110.71(8) 3_655 3_655 ?
Bi3 Bi3 Bi1 170.71(9) 2_545 3_655 ?
Mn3 Bi3 Bi1 115.36(16) 7_655 3_655 ?
Mn3 Bi3 Bi1 115.36(16) 10_546 3_655 ?
Bi1 Bi3 Bi1 78.57(17) 2_655 3_655 ?
Bi3 Mn1 Bi3 180.0 8_665 2_545 ?
Bi3 Mn1 Bi3 61.4(3) 8_665 7_655 ?
Bi3 Mn1 Bi3 118.6(3) 2_545 7_655 ?
Bi3 Mn1 Bi3 118.6(3) 8_665 . ?
Bi3 Mn1 Bi3 61.4(3) 2_545 . ?
Bi3 Mn1 Bi3 180.0 7_655 . ?
Bi3 Mn1 Mn3 63.8(3) 8_665 . ?
Bi3 Mn1 Mn3 116.2(3) 2_545 . ?
Bi3 Mn1 Mn3 63.8(3) 7_655 . ?
Bi3 Mn1 Mn3 116.2(3) . . ?
Bi3 Mn1 Mn3 116.2(3) 8_665 7_655 ?
Bi3 Mn1 Mn3 63.8(3) 2_545 7_655 ?
Bi3 Mn1 Mn3 116.2(3) 7_655 7_655 ?
Bi3 Mn1 Mn3 63.8(3) . 7_655 ?
Mn3 Mn1 Mn3 180.0 . 7_655 ?
Bi3 Mn1 Mn1 123.291(11) 8_665 5_655 ?
Bi3 Mn1 Mn1 56.709(11) 2_545 5_655 ?
Bi3 Mn1 Mn1 123.291(11) 7_655 5_655 ?
Bi3 Mn1 Mn1 56.709(11) . 5_655 ?
Mn3 Mn1 Mn1 70.5(4) . 5_655 ?
Mn3 Mn1 Mn1 109.5(4) 7_655 5_655 ?
Bi3 Mn1 Mn1 56.709(11) 8_665 5_654 ?
Bi3 Mn1 Mn1 123.291(11) 2_545 5_654 ?
Bi3 Mn1 Mn1 56.709(11) 7_655 5_654 ?
Bi3 Mn1 Mn1 123.291(11) . 5_654 ?
Mn3 Mn1 Mn1 109.5(4) . 5_654 ?
Mn3 Mn1 Mn1 70.5(4) 7_655 5_654 ?
Mn1 Mn1 Mn1 180.0 5_655 5_654 ?
Bi3 Mn1 Mn2 72.48(8) 8_665 . ?
Bi3 Mn1 Mn2 107.52(8) 2_545 . ?
Bi3 Mn1 Mn2 72.48(8) 7_655 . ?
Bi3 Mn1 Mn2 107.51(8) . . ?
Mn3 Mn1 Mn2 10.4(4) . . ?
Mn3 Mn1 Mn2 169.6(4) 7_655 . ?
Mn1 Mn1 Mn2 60.154(1) 5_655 . ?
Mn1 Mn1 Mn2 119.846(1) 5_654 . ?
Bi3 Mn1 Bi2 147.92(15) 8_665 . ?
Bi3 Mn1 Bi2 32.08(15) 2_545 . ?
Bi3 Mn1 Bi2 147.92(15) 7_655 . ?
Bi3 Mn1 Bi2 32.08(15) . . ?
Mn3 Mn1 Bi2 130.7(4) . . ?
Mn3 Mn1 Bi2 49.3(4) 7_655 . ?
Mn1 Mn1 Bi2 60.154(1) 5_655 . ?
Mn1 Mn1 Bi2 119.846(1) 5_654 . ?
Mn2 Mn1 Bi2 120.309(2) . . ?
Bi3 Mn1 Mn2 107.52(8) 8_665 7_655 ?
Bi3 Mn1 Mn2 72.48(8) 2_545 7_655 ?
Bi3 Mn1 Mn2 107.52(8) 7_655 7_655 ?
Bi3 Mn1 Mn2 72.48(8) . 7_655 ?
Mn3 Mn1 Mn2 169.6(4) . 7_655 ?
Mn3 Mn1 Mn2 10.4(4) 7_655 7_655 ?
Mn1 Mn1 Mn2 119.845(1) 5_655 7_655 ?
Mn1 Mn1 Mn2 60.155(1) 5_654 7_655 ?
Mn2 Mn1 Mn2 180.0 . 7_655 ?
Bi2 Mn1 Mn2 59.691(2) . 7_655 ?
Mn3 Mn2 Mn3 180.0 4_665 . ?
Mn3 Mn2 Bi1 89.998(5) 4_665 3_665 ?
Mn3 Mn2 Bi1 90.000(5) . 3_665 ?
Mn3 Mn2 Bi1 89.998(6) 4_665 . ?
Mn3 Mn2 Bi1 90.000(7) . . ?
Bi1 Mn2 Bi1 120.0 3_665 . ?
Mn3 Mn2 Bi1 90.005(2) 4_665 2_655 ?
Mn3 Mn2 Bi1 90.000(2) . 2_655 ?
Bi1 Mn2 Bi1 120.0 3_665 2_655 ?
Bi1 Mn2 Bi1 120.0 . 2_655 ?
Mn3 Mn2 Bi2 0.004(2) 4_665 7_656 ?
Mn3 Mn2 Bi2 180.0 . 7_656 ?
Bi1 Mn2 Bi2 90.0 3_665 7_656 ?
Bi1 Mn2 Bi2 90.0 . 7_656 ?
Bi1 Mn2 Bi2 90.0 2_655 7_656 ?
Mn3 Mn2 Bi2 180.0 4_665 7_655 ?
Mn3 Mn2 Bi2 0.001(3) . 7_655 ?
Bi1 Mn2 Bi2 90.0 3_665 7_655 ?
Bi1 Mn2 Bi2 90.0 . 7_655 ?
Bi1 Mn2 Bi2 90.0 2_655 7_655 ?
Bi2 Mn2 Bi2 180.0 7_656 7_655 ?
Mn3 Mn2 Mn1 119.848(6) 4_665 . ?
Mn3 Mn2 Mn1 60.154(4) . . ?
Bi1 Mn2 Mn1 150.154(1) 3_665 . ?
Bi1 Mn2 Mn1 64.3 . . ?
Bi1 Mn2 Mn1 64.3 2_655 . ?
Bi2 Mn2 Mn1 119.846(1) 7_656 . ?
Bi2 Mn2 Mn1 60.155(1) 7_655 . ?
Mn3 Mn2 Mn1 60.157(7) 4_665 4_665 ?
Mn3 Mn2 Mn1 119.846(7) . 4_665 ?
Bi1 Mn2 Mn1 64.3 3_665 4_665 ?
Bi1 Mn2 Mn1 150.154(1) . 4_665 ?
Bi1 Mn2 Mn1 64.298(1) 2_655 4_665 ?
Bi2 Mn2 Mn1 60.155(1) 7_656 4_665 ?
Bi2 Mn2 Mn1 119.846(1) 7_655 4_665 ?
Mn1 Mn2 Mn1 128.597(1) . 4_665 ?
Mn3 Mn2 Mn1 60.157(5) 4_665 5_655 ?
Mn3 Mn2 Mn1 119.846(5) . 5_655 ?
Bi1 Mn2 Mn1 150.154(1) 3_665 5_655 ?
Bi1 Mn2 Mn1 64.298(1) . 5_655 ?
Bi1 Mn2 Mn1 64.298(1) 2_655 5_655 ?
Bi2 Mn2 Mn1 60.155(1) 7_656 5_655 ?
Bi2 Mn2 Mn1 119.846(1) 7_655 5_655 ?
Mn1 Mn2 Mn1 59.691(2) . 5_655 ?
Mn1 Mn2 Mn1 97.383(1) 4_665 5_655 ?
Mn3 Mn2 Mn1 119.848(7) 4_665 2_655 ?
Mn3 Mn2 Mn1 60.154(7) . 2_655 ?
Bi1 Mn2 Mn1 64.298(1) 3_665 2_655 ?
Bi1 Mn2 Mn1 150.154(1) . 2_655 ?
Bi1 Mn2 Mn1 64.298(1) 2_655 2_655 ?
Bi2 Mn2 Mn1 119.846(1) 7_656 2_655 ?
Bi2 Mn2 Mn1 60.155(1) 7_655 2_655 ?
Mn1 Mn2 Mn1 97.383(1) . 2_655 ?
Mn1 Mn2 Mn1 59.691(2) 4_665 2_655 ?
Mn1 Mn2 Mn1 128.597(1) 5_655 2_655 ?
Mn2 Mn3 Mn3 0.002(1) . 4_665 ?
Mn2 Mn3 Bi2 180.0 . 7_655 ?
Mn3 Mn3 Bi2 180.0 4_665 7_655 ?
Mn2 Mn3 Mn1 109.5(4) . . ?
Mn3 Mn3 Mn1 109.5(4) 4_665 . ?
Bi2 Mn3 Mn1 70.5(4) 7_655 . ?
Mn2 Mn3 Mn1 109.5(4) . 2_655 ?
Mn3 Mn3 Mn1 109.5(4) 4_665 2_655 ?
Bi2 Mn3 Mn1 70.5(4) 7_655 2_655 ?
Mn1 Mn3 Mn1 109.5(4) . 2_655 ?
Mn2 Mn3 Mn1 109.5(4) . 3_665 ?
Mn3 Mn3 Mn1 109.5(4) 4_665 3_665 ?
Bi2 Mn3 Mn1 70.5(4) 7_655 3_665 ?
Mn1 Mn3 Mn1 109.5(4) . 3_665 ?
Mn1 Mn3 Mn1 109.5(4) 2_655 3_665 ?
Mn2 Mn3 Bi3 146.4(2) . 8_665 ?
Mn3 Mn3 Bi3 146.4(2) 4_665 8_665 ?
Bi2 Mn3 Bi3 33.6(2) 7_655 8_665 ?
Mn1 Mn3 Bi3 57.4(3) . 8_665 ?
Mn1 Mn3 Bi3 57.4(3) 2_655 8_665 ?
Mn1 Mn3 Bi3 104.1(6) 3_665 8_665 ?
Mn2 Mn3 Bi3 146.4(2) . 7_655 ?
Mn3 Mn3 Bi3 146.4(2) 4_665 7_655 ?
Bi2 Mn3 Bi3 33.6(2) 7_655 7_655 ?
Mn1 Mn3 Bi3 57.4(3) . 7_655 ?
Mn1 Mn3 Bi3 104.1(6) 2_655 7_655 ?
Mn1 Mn3 Bi3 57.4(3) 3_665 7_655 ?
Bi3 Mn3 Bi3 57.3(4) 8_665 7_655 ?
Mn2 Mn3 Bi3 146.4(2) . 9 ?
Mn3 Mn3 Bi3 146.4(2) 4_665 9 ?
Bi2 Mn3 Bi3 33.6(2) 7_655 9 ?
Mn1 Mn3 Bi3 104.1(6) . 9 ?
Mn1 Mn3 Bi3 57.4(3) 2_655 9 ?
Mn1 Mn3 Bi3 57.4(3) 3_665 9 ?
Bi3 Mn3 Bi3 57.3(4) 8_665 9 ?
Bi3 Mn3 Bi3 57.3(4) 7_655 9 ?
Mn2 Mn3 Bi1 78.8(4) . 3_665 ?
Mn3 Mn3 Bi1 78.8(4) 4_665 3_665 ?
Bi2 Mn3 Bi1 101.2(4) 7_655 3_665 ?
Mn1 Mn3 Bi1 171.7(7) . 3_665 ?
Mn1 Mn3 Bi1 66.56(3) 2_655 3_665 ?
Mn1 Mn3 Bi1 66.57(3) 3_665 3_665 ?
Bi3 Mn3 Bi1 115.7(4) 8_665 3_665 ?
Bi3 Mn3 Bi1 115.7(4) 7_655 3_665 ?
Bi3 Mn3 Bi1 67.6(2) 9 3_665 ?

_refine_diff_density_max         1.915
_refine_diff_density_min         -2.312
_refine_diff_density_rms         0.562



