# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_111_a
_database_code_depnum_ccdc_archive 'CCDC 2350610'
loop_
_audit_author_name
_audit_author_address
'Kaixuan Li'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Ga18 Mn18 S48'
_chemical_formula_weight         4194.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_H-M_alt        'P -6'
_space_group_name_Hall           'P -6'

_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'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'

_cell_length_a                   16.9985(5)
_cell_length_b                   16.9985(5)
_cell_length_c                   7.4406(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1861.91(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5432
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.50

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.741
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   0.0758
_exptl_transmission_factor_max   0.1444
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    12.226
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.513
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_correction_T_min  0.46865
_exptl_absorpt_correction_T_max  0.71073
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14168
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2375
_reflns_number_gt                2271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.6875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1036 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2375
_refine_ls_number_parameters     155
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.333333 0.666667 0.500000 0.0185(5) Uani 0.835(2) 6 d S TU P . .
Ba1A Ba 0.333333 0.666667 0.000000 0.0185(5) Uani 0.165(2) 6 d S TU P . .
Ba2 Ba 0.666667 0.333333 0.000000 0.0160(8) Uani 0.858(4) 6 d S TU P . .
Ba2A Ba 0.000000 0.000000 0.500000 0.0160(8) Uani 0.142(4) 6 d S TU P . .
Ba3 Ba 0.000000 0.000000 0.000000 0.0132(8) Uani 0.863(4) 6 d S TU P . .
Ba3A Ba 0.666667 0.333333 0.500000 0.0132(8) Uani 0.137(4) 6 d S TU P . .
Ga1 Ga 0.44850(10) 0.30318(11) 0.2521(2) 0.0127(4) Uani 1 1 d . U . . .
Ga2 Ga 0.37050(10) 0.47577(10) 0.24921(18) 0.0122(4) Uani 1 1 d . U . . .
Ga3 Ga 0.02232(9) 0.22033(10) 0.2504(2) 0.0120(3) Uani 1 1 d . U . . .
Mn1 Mn 0.61599(19) 0.53688(18) 0.000000 0.0116(6) Uani 1 2 d S TU P . .
Mn2 Mn 0.13930(17) 0.41636(19) 0.500000 0.0141(7) Uani 1 2 d S TU P . .
Mn3 Mn 0.13784(19) 0.4201(2) 0.000000 0.0218(8) Uani 1 2 d S TU P . .
Mn4 Mn 0.46150(19) 0.0857(2) 0.500000 0.0213(7) Uani 1 2 d S TU P . .
Mn5 Mn -0.2049(2) 0.0450(2) 0.000000 0.0228(7) Uani 1 2 d S TU P . .
Mn6 Mn 0.2414(2) 0.2034(2) 0.500000 0.0173(6) Uani 1 2 d S TU P . .
S1 S 0.4185(3) 0.2120(5) 0.000000 0.0123(9) Uani 1 2 d S TU P . .
S2 S 0.5863(3) 0.4255(2) 0.2516(3) 0.0130(8) Uani 1 1 d . U . . .
S3 S 0.4114(3) 0.2084(5) 0.500000 0.0144(9) Uani 1 2 d S TU P . .
S4 S 0.3252(2) 0.3244(2) 0.2497(10) 0.0120(8) Uani 1 1 d . U . . .
S5 S 0.4596(6) 0.5433(6) 0.500000 0.0141(10) Uani 1 2 d S TU P . .
S6 S 0.0046(2) 0.3435(2) 0.2496(10) 0.0118(8) Uani 1 1 d . U . . .
S7 S 0.2494(3) 0.4945(3) 0.2488(3) 0.0149(8) Uani 1 1 d . U . . .
S8 S 0.0778(3) 0.5392(6) 0.000000 0.0120(10) Uani 1 2 d S TU P . .
S9 S 0.1162(4) 0.2528(3) 0.500000 0.0128(11) Uani 1 2 d S TU P . .
S10 S 0.1146(4) 0.2483(3) 0.000000 0.0121(11) Uani 1 2 d S TU P . .
S11 S -0.0935(2) 0.0784(3) 0.2494(3) 0.0139(8) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 S7 3.149(4) . ?
Ba1 S7 3.149(4) 6_566 ?
Ba1 S7 3.149(4) 3_565 ?
Ba1 S7 3.149(4) 5_666 ?
Ba1 S7 3.149(4) 2_665 ?
Ba1 S7 3.149(4) 4_556 ?
Ba1 S5 3.675(5) 3_565 ?
Ba1 S5 3.675(5) 2_665 ?
Ba1 S5 3.675(5) . ?
Ba1 Ba1A 3.7203(2) . ?
Ba1 Ba1A 3.7203(2) 1_556 ?
Ba1 Mn2 3.866(3) 3_565 ?
Ba1A S7 3.139(4) . ?
Ba1A S7 3.139(4) 6_565 ?
Ba1A S7 3.139(4) 3_565 ?
Ba1A S7 3.139(4) 2_665 ?
Ba1A S7 3.139(4) 4 ?
Ba1A S7 3.139(4) 5_665 ?
Ba1A Mn3 3.832(3) . ?
Ba1A Mn3 3.832(3) 3_565 ?
Ba1A Mn3 3.832(3) 2_665 ?
Ba2 S2 3.157(3) . ?
Ba2 S2 3.157(3) 3_665 ?
Ba2 S2 3.157(3) 5_655 ?
Ba2 S2 3.157(3) 6_665 ?
Ba2 S2 3.157(3) 2_655 ?
Ba2 S2 3.157(3) 4 ?
Ba2 S1 3.654(4) 2_655 ?
Ba2 S1 3.654(4) . ?
Ba2 S1 3.654(4) 3_665 ?
Ba2 Ba3A 3.7203(2) . ?
Ba2 Ba3A 3.7203(2) 1_554 ?
Ba2 Mn1 3.962(3) 3_665 ?
Ba2A S11 3.146(3) 4_556 ?
Ba2A S11 3.146(3) . ?
Ba2A S11 3.146(3) 6_556 ?
Ba2A S11 3.146(3) 3 ?
Ba2A S11 3.146(3) 2 ?
Ba2A S11 3.146(3) 5_556 ?
Ba2A Ba3 3.7203(2) . ?
Ba2A Ba3 3.7203(2) 1_556 ?
Ba2A Mn6 3.822(3) 3 ?
Ba2A Mn6 3.822(3) 2 ?
Ba2A Mn6 3.822(3) . ?
Ba3 S11 3.140(3) 4 ?
Ba3 S11 3.140(3) . ?
Ba3 S11 3.140(3) 3 ?
Ba3 S11 3.140(3) 6 ?
Ba3 S11 3.140(3) 5 ?
Ba3 S11 3.140(3) 2 ?
Ba3 S10 3.659(5) 2 ?
Ba3 S10 3.659(5) 3 ?
Ba3 S10 3.659(5) . ?
Ba3 Mn5 3.921(3) 2 ?
Ba3A S2 3.143(3) 6_666 ?
Ba3A S2 3.143(3) 2_655 ?
Ba3A S2 3.143(3) 3_665 ?
Ba3A S2 3.143(3) 5_656 ?
Ba3A S2 3.143(3) . ?
Ba3A S2 3.143(3) 4_556 ?
Ba3A Mn4 3.899(3) 2_655 ?
Ba3A Mn4 3.899(3) . ?
Ba3A Mn4 3.899(3) 3_665 ?
Ga1 S2 2.223(4) . ?
Ga1 S4 2.298(3) . ?
Ga1 S3 2.320(5) . ?
Ga1 S1 2.322(5) . ?
Ga2 S7 2.234(4) . ?
Ga2 S4 2.287(3) . ?
Ga2 S8 2.301(5) 2_665 ?
Ga2 S5 2.314(6) . ?
Ga3 S11 2.225(4) . ?
Ga3 S6 2.260(4) . ?
Ga3 S10 2.326(4) . ?
Ga3 S9 2.328(4) . ?
Mn1 S2 2.527(3) 4 ?
Mn1 S2 2.527(3) . ?
Mn1 S6 2.632(6) 2_665 ?
Mn1 S6 2.632(6) 5_665 ?
Mn1 S8 2.653(7) 2_665 ?
Mn1 S1 2.719(9) 3_665 ?
Mn2 S7 2.505(4) 4_556 ?
Mn2 S7 2.505(4) . ?
Mn2 S9 2.607(5) . ?
Mn2 S5 2.707(10) 3_565 ?
Mn2 S6 2.723(6) 4_556 ?
Mn2 S6 2.723(6) . ?
Mn3 S7 2.495(4) . ?
Mn3 S7 2.495(4) 4 ?
Mn3 S8 2.685(10) . ?
Mn3 S6 2.707(6) 4 ?
Mn3 S6 2.707(6) . ?
Mn3 S10 2.744(6) . ?
Mn4 S2 2.506(3) 5_656 ?
Mn4 S2 2.506(3) 2_655 ?
Mn4 S3 2.617(9) . ?
Mn4 S6 2.640(6) 3 ?
Mn4 S6 2.640(6) 6_556 ?
Mn4 S5 2.840(7) 2_655 ?
Mn5 S11 2.505(4) . ?
Mn5 S11 2.505(4) 4 ?
Mn5 S4 2.573(6) 5 ?
Mn5 S4 2.573(6) 2 ?
Mn5 S10 2.744(7) 2 ?
Mn5 S1 2.808(6) 2 ?
Mn6 S11 2.481(4) 3 ?
Mn6 S11 2.481(4) 6_556 ?
Mn6 S4 2.608(6) . ?
Mn6 S4 2.608(6) 4_556 ?
Mn6 S9 2.649(6) . ?
Mn6 S3 2.849(6) . ?

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
S7 Ba1 S7 132.54(4) . 6_566 ?
S7 Ba1 S7 88.39(8) . 3_565 ?
S7 Ba1 S7 72.80(11) 6_566 3_565 ?
S7 Ba1 S7 132.54(4) . 5_666 ?
S7 Ba1 S7 88.39(8) 6_566 5_666 ?
S7 Ba1 S7 132.54(4) 3_565 5_666 ?
S7 Ba1 S7 88.39(8) . 2_665 ?
S7 Ba1 S7 132.54(4) 6_566 2_665 ?
S7 Ba1 S7 88.39(8) 3_565 2_665 ?
S7 Ba1 S7 72.80(11) 5_666 2_665 ?
S7 Ba1 S7 72.80(11) . 4_556 ?
S7 Ba1 S7 88.39(8) 6_566 4_556 ?
S7 Ba1 S7 132.54(4) 3_565 4_556 ?
S7 Ba1 S7 88.39(8) 5_666 4_556 ?
S7 Ba1 S7 132.54(4) 2_665 4_556 ?
S7 Ba1 S5 66.61(13) . 3_565 ?
S7 Ba1 S5 65.93(13) 6_566 3_565 ?
S7 Ba1 S5 65.93(13) 3_565 3_565 ?
S7 Ba1 S5 143.60(6) 5_666 3_565 ?
S7 Ba1 S5 143.60(6) 2_665 3_565 ?
S7 Ba1 S5 66.61(13) 4_556 3_565 ?
S7 Ba1 S5 143.60(6) . 2_665 ?
S7 Ba1 S5 66.61(13) 6_566 2_665 ?
S7 Ba1 S5 66.61(13) 3_565 2_665 ?
S7 Ba1 S5 65.93(13) 5_666 2_665 ?
S7 Ba1 S5 65.93(13) 2_665 2_665 ?
S7 Ba1 S5 143.60(6) 4_556 2_665 ?
S5 Ba1 S5 120.0 3_565 2_665 ?
S7 Ba1 S5 65.93(13) . . ?
S7 Ba1 S5 143.60(6) 6_566 . ?
S7 Ba1 S5 143.60(6) 3_565 . ?
S7 Ba1 S5 66.61(13) 5_666 . ?
S7 Ba1 S5 66.61(13) 2_665 . ?
S7 Ba1 S5 65.93(13) 4_556 . ?
S5 Ba1 S5 120.000(1) 3_565 . ?
S5 Ba1 S5 120.000(2) 2_665 . ?
S7 Ba1 Ba1A 53.60(6) . . ?
S7 Ba1 Ba1A 126.40(6) 6_566 . ?
S7 Ba1 Ba1A 53.60(6) 3_565 . ?
S7 Ba1 Ba1A 126.40(6) 5_666 . ?
S7 Ba1 Ba1A 53.60(6) 2_665 . ?
S7 Ba1 Ba1A 126.40(6) 4_556 . ?
S5 Ba1 Ba1A 90.0 3_565 . ?
S5 Ba1 Ba1A 90.0 2_665 . ?
S5 Ba1 Ba1A 90.0 . . ?
S7 Ba1 Ba1A 126.40(6) . 1_556 ?
S7 Ba1 Ba1A 53.60(6) 6_566 1_556 ?
S7 Ba1 Ba1A 126.40(6) 3_565 1_556 ?
S7 Ba1 Ba1A 53.60(6) 5_666 1_556 ?
S7 Ba1 Ba1A 126.40(6) 2_665 1_556 ?
S7 Ba1 Ba1A 53.60(6) 4_556 1_556 ?
S5 Ba1 Ba1A 90.0 3_565 1_556 ?
S5 Ba1 Ba1A 90.0 2_665 1_556 ?
S5 Ba1 Ba1A 90.0 . 1_556 ?
Ba1A Ba1 Ba1A 180.0 . 1_556 ?
S7 Ba1 Mn2 127.05(7) . 3_565 ?
S7 Ba1 Mn2 40.23(6) 6_566 3_565 ?
S7 Ba1 Mn2 40.23(6) 3_565 3_565 ?
S7 Ba1 Mn2 99.26(8) 5_666 3_565 ?
S7 Ba1 Mn2 99.26(8) 2_665 3_565 ?
S7 Ba1 Mn2 127.05(7) 4_556 3_565 ?
S5 Ba1 Mn2 78.02(15) 3_565 3_565 ?
S5 Ba1 Mn2 41.98(15) 2_665 3_565 ?
S5 Ba1 Mn2 161.98(15) . 3_565 ?
Ba1A Ba1 Mn2 90.0 . 3_565 ?
Ba1A Ba1 Mn2 90.0 1_556 3_565 ?
S7 Ba1A S7 132.37(4) . 6_565 ?
S7 Ba1A S7 88.75(8) . 3_565 ?
S7 Ba1A S7 72.29(11) 6_565 3_565 ?
S7 Ba1A S7 88.75(8) . 2_665 ?
S7 Ba1A S7 132.37(4) 6_565 2_665 ?
S7 Ba1A S7 88.75(8) 3_565 2_665 ?
S7 Ba1A S7 72.29(11) . 4 ?
S7 Ba1A S7 88.75(8) 6_565 4 ?
S7 Ba1A S7 132.37(4) 3_565 4 ?
S7 Ba1A S7 132.37(4) 2_665 4 ?
S7 Ba1A S7 132.37(4) . 5_665 ?
S7 Ba1A S7 88.75(8) 6_565 5_665 ?
S7 Ba1A S7 132.37(4) 3_565 5_665 ?
S7 Ba1A S7 72.29(11) 2_665 5_665 ?
S7 Ba1A S7 88.75(8) 4 5_665 ?
S7 Ba1A Ba1 53.86(5) . . ?
S7 Ba1A Ba1 126.14(5) 6_565 . ?
S7 Ba1A Ba1 53.86(5) 3_565 . ?
S7 Ba1A Ba1 53.86(6) 2_665 . ?
S7 Ba1A Ba1 126.14(5) 4 . ?
S7 Ba1A Ba1 126.14(5) 5_665 . ?
S7 Ba1A Ba1 126.14(5) . 1_554 ?
S7 Ba1A Ba1 53.86(5) 6_565 1_554 ?
S7 Ba1A Ba1 126.14(5) 3_565 1_554 ?
S7 Ba1A Ba1 126.14(6) 2_665 1_554 ?
S7 Ba1A Ba1 53.86(5) 4 1_554 ?
S7 Ba1A Ba1 53.86(5) 5_665 1_554 ?
Ba1 Ba1A Ba1 180.0 . 1_554 ?
S7 Ba1A Mn3 40.44(6) . . ?
S7 Ba1A Mn3 98.44(8) 6_565 . ?
S7 Ba1A Mn3 98.44(8) 3_565 . ?
S7 Ba1A Mn3 127.90(7) 2_665 . ?
S7 Ba1A Mn3 40.44(6) 4 . ?
S7 Ba1A Mn3 127.90(7) 5_665 . ?
Ba1 Ba1A Mn3 90.0 . . ?
Ba1 Ba1A Mn3 90.0 1_554 . ?
S7 Ba1A Mn3 127.90(7) . 3_565 ?
S7 Ba1A Mn3 40.44(6) 6_565 3_565 ?
S7 Ba1A Mn3 40.44(6) 3_565 3_565 ?
S7 Ba1A Mn3 98.44(8) 2_665 3_565 ?
S7 Ba1A Mn3 127.90(7) 4 3_565 ?
S7 Ba1A Mn3 98.44(8) 5_665 3_565 ?
Ba1 Ba1A Mn3 90.0 . 3_565 ?
Ba1 Ba1A Mn3 90.0 1_554 3_565 ?
Mn3 Ba1A Mn3 120.0 . 3_565 ?
S7 Ba1A Mn3 98.45(8) . 2_665 ?
S7 Ba1A Mn3 127.90(7) 6_565 2_665 ?
S7 Ba1A Mn3 127.90(7) 3_565 2_665 ?
S7 Ba1A Mn3 40.44(6) 2_665 2_665 ?
S7 Ba1A Mn3 98.44(8) 4 2_665 ?
S7 Ba1A Mn3 40.44(6) 5_665 2_665 ?
Ba1 Ba1A Mn3 90.0 . 2_665 ?
Ba1 Ba1A Mn3 90.0 1_554 2_665 ?
Mn3 Ba1A Mn3 120.0 . 2_665 ?
Mn3 Ba1A Mn3 120.0 3_565 2_665 ?
S2 Ba2 S2 88.42(8) . 3_665 ?
S2 Ba2 S2 132.52(3) . 5_655 ?
S2 Ba2 S2 132.52(3) 3_665 5_655 ?
S2 Ba2 S2 132.52(3) . 6_665 ?
S2 Ba2 S2 72.75(11) 3_665 6_665 ?
S2 Ba2 S2 88.42(8) 5_655 6_665 ?
S2 Ba2 S2 88.42(8) . 2_655 ?
S2 Ba2 S2 88.42(8) 3_665 2_655 ?
S2 Ba2 S2 72.75(11) 5_655 2_655 ?
S2 Ba2 S2 132.52(3) 6_665 2_655 ?
S2 Ba2 S2 72.75(11) . 4 ?
S2 Ba2 S2 132.52(3) 3_665 4 ?
S2 Ba2 S2 88.42(8) 5_655 4 ?
S2 Ba2 S2 88.42(8) 6_665 4 ?
S2 Ba2 S2 132.52(3) 2_655 4 ?
S2 Ba2 S1 143.60(5) . 2_655 ?
S2 Ba2 S1 65.09(12) 3_665 2_655 ?
S2 Ba2 S1 67.44(12) 5_655 2_655 ?
S2 Ba2 S1 65.09(12) 6_665 2_655 ?
S2 Ba2 S1 67.44(12) 2_655 2_655 ?
S2 Ba2 S1 143.60(5) 4 2_655 ?
S2 Ba2 S1 67.44(12) . . ?
S2 Ba2 S1 143.60(5) 3_665 . ?
S2 Ba2 S1 65.09(12) 5_655 . ?
S2 Ba2 S1 143.60(5) 6_665 . ?
S2 Ba2 S1 65.09(12) 2_655 . ?
S2 Ba2 S1 67.44(12) 4 . ?
S1 Ba2 S1 120.000(1) 2_655 . ?
S2 Ba2 S1 65.09(12) . 3_665 ?
S2 Ba2 S1 67.44(12) 3_665 3_665 ?
S2 Ba2 S1 143.60(5) 5_655 3_665 ?
S2 Ba2 S1 67.44(12) 6_665 3_665 ?
S2 Ba2 S1 143.60(5) 2_655 3_665 ?
S2 Ba2 S1 65.09(12) 4 3_665 ?
S1 Ba2 S1 120.0 2_655 3_665 ?
S1 Ba2 S1 120.0 . 3_665 ?
S2 Ba2 Ba3A 53.63(5) . . ?
S2 Ba2 Ba3A 53.63(5) 3_665 . ?
S2 Ba2 Ba3A 126.37(5) 5_655 . ?
S2 Ba2 Ba3A 126.37(5) 6_665 . ?
S2 Ba2 Ba3A 53.63(5) 2_655 . ?
S2 Ba2 Ba3A 126.37(5) 4 . ?
S1 Ba2 Ba3A 90.0 2_655 . ?
S1 Ba2 Ba3A 90.0 . . ?
S1 Ba2 Ba3A 90.0 3_665 . ?
S2 Ba2 Ba3A 126.37(5) . 1_554 ?
S2 Ba2 Ba3A 126.37(5) 3_665 1_554 ?
S2 Ba2 Ba3A 53.63(5) 5_655 1_554 ?
S2 Ba2 Ba3A 53.63(5) 6_665 1_554 ?
S2 Ba2 Ba3A 126.37(5) 2_655 1_554 ?
S2 Ba2 Ba3A 53.62(5) 4 1_554 ?
S1 Ba2 Ba3A 90.0 2_655 1_554 ?
S1 Ba2 Ba3A 90.0 . 1_554 ?
S1 Ba2 Ba3A 90.0 3_665 1_554 ?
Ba3A Ba2 Ba3A 180.0 . 1_554 ?
S2 Ba2 Mn1 125.99(7) . 3_665 ?
S2 Ba2 Mn1 39.60(5) 3_665 3_665 ?
S2 Ba2 Mn1 100.54(7) 5_655 3_665 ?
S2 Ba2 Mn1 39.60(5) 6_665 3_665 ?
S2 Ba2 Mn1 100.54(7) 2_655 3_665 ?
S2 Ba2 Mn1 125.99(7) 4 3_665 ?
S1 Ba2 Mn1 41.59(14) 2_655 3_665 ?
S1 Ba2 Mn1 161.59(14) . 3_665 ?
S1 Ba2 Mn1 78.41(14) 3_665 3_665 ?
Ba3A Ba2 Mn1 90.0 . 3_665 ?
Ba3A Ba2 Mn1 90.0 1_554 3_665 ?
S11 Ba2A S11 72.71(10) 4_556 . ?
S11 Ba2A S11 88.45(7) 4_556 6_556 ?
S11 Ba2A S11 132.51(3) . 6_556 ?
S11 Ba2A S11 132.51(3) 4_556 3 ?
S11 Ba2A S11 88.45(7) . 3 ?
S11 Ba2A S11 72.71(10) 6_556 3 ?
S11 Ba2A S11 132.51(3) 4_556 2 ?
S11 Ba2A S11 88.45(7) . 2 ?
S11 Ba2A S11 132.51(3) 6_556 2 ?
S11 Ba2A S11 88.44(7) 3 2 ?
S11 Ba2A S11 88.45(7) 4_556 5_556 ?
S11 Ba2A S11 132.51(3) . 5_556 ?
S11 Ba2A S11 88.44(7) 6_556 5_556 ?
S11 Ba2A S11 132.51(3) 3 5_556 ?
S11 Ba2A S11 72.71(10) 2 5_556 ?
S11 Ba2A Ba3 126.36(5) 4_556 . ?
S11 Ba2A Ba3 53.64(5) . . ?
S11 Ba2A Ba3 126.36(5) 6_556 . ?
S11 Ba2A Ba3 53.64(5) 3 . ?
S11 Ba2A Ba3 53.64(5) 2 . ?
S11 Ba2A Ba3 126.36(5) 5_556 . ?
S11 Ba2A Ba3 53.64(5) 4_556 1_556 ?
S11 Ba2A Ba3 126.36(5) . 1_556 ?
S11 Ba2A Ba3 53.64(5) 6_556 1_556 ?
S11 Ba2A Ba3 126.36(5) 3 1_556 ?
S11 Ba2A Ba3 126.36(5) 2 1_556 ?
S11 Ba2A Ba3 53.64(5) 5_556 1_556 ?
Ba3 Ba2A Ba3 180.0 . 1_556 ?
S11 Ba2A Mn6 127.21(7) 4_556 3 ?
S11 Ba2A Mn6 127.21(7) . 3 ?
S11 Ba2A Mn6 99.10(8) 6_556 3 ?
S11 Ba2A Mn6 99.10(8) 3 3 ?
S11 Ba2A Mn6 40.27(6) 2 3 ?
S11 Ba2A Mn6 40.27(6) 5_556 3 ?
Ba3 Ba2A Mn6 90.0 . 3 ?
Ba3 Ba2A Mn6 90.0 1_556 3 ?
S11 Ba2A Mn6 40.28(6) 4_556 2 ?
S11 Ba2A Mn6 40.28(6) . 2 ?
S11 Ba2A Mn6 127.21(7) 6_556 2 ?
S11 Ba2A Mn6 127.21(7) 3 2 ?
S11 Ba2A Mn6 99.10(8) 2 2 ?
S11 Ba2A Mn6 99.10(8) 5_556 2 ?
Ba3 Ba2A Mn6 90.0 . 2 ?
Ba3 Ba2A Mn6 90.0 1_556 2 ?
Mn6 Ba2A Mn6 120.0 3 2 ?
S11 Ba2A Mn6 99.10(8) 4_556 . ?
S11 Ba2A Mn6 99.10(8) . . ?
S11 Ba2A Mn6 40.28(6) 6_556 . ?
S11 Ba2A Mn6 40.28(6) 3 . ?
S11 Ba2A Mn6 127.21(7) 2 . ?
S11 Ba2A Mn6 127.21(7) 5_556 . ?
Ba3 Ba2A Mn6 90.0 . . ?
Ba3 Ba2A Mn6 90.0 1_556 . ?
Mn6 Ba2A Mn6 120.0 3 . ?
Mn6 Ba2A Mn6 120.0 2 . ?
S11 Ba3 S11 72.44(11) 4 . ?
S11 Ba3 S11 132.42(3) 4 3 ?
S11 Ba3 S11 88.64(8) . 3 ?
S11 Ba3 S11 88.64(8) 4 6 ?
S11 Ba3 S11 132.42(3) . 6 ?
S11 Ba3 S11 72.44(11) 3 6 ?
S11 Ba3 S11 88.64(8) 4 5 ?
S11 Ba3 S11 132.42(3) . 5 ?
S11 Ba3 S11 132.42(3) 3 5 ?
S11 Ba3 S11 88.64(8) 6 5 ?
S11 Ba3 S11 132.42(3) 4 2 ?
S11 Ba3 S11 88.64(8) . 2 ?
S11 Ba3 S11 88.64(8) 3 2 ?
S11 Ba3 S11 132.42(3) 6 2 ?
S11 Ba3 S11 72.44(11) 5 2 ?
S11 Ba3 S10 65.93(10) 4 2 ?
S11 Ba3 S10 65.93(10) . 2 ?
S11 Ba3 S10 143.78(5) 3 2 ?
S11 Ba3 S10 143.78(5) 6 2 ?
S11 Ba3 S10 66.49(10) 5 2 ?
S11 Ba3 S10 66.49(10) 2 2 ?
S11 Ba3 S10 143.78(5) 4 3 ?
S11 Ba3 S10 143.78(5) . 3 ?
S11 Ba3 S10 66.49(10) 3 3 ?
S11 Ba3 S10 66.49(10) 6 3 ?
S11 Ba3 S10 65.93(10) 5 3 ?
S11 Ba3 S10 65.93(10) 2 3 ?
S10 Ba3 S10 120.0 2 3 ?
S11 Ba3 S10 66.49(10) 4 . ?
S11 Ba3 S10 66.49(10) . . ?
S11 Ba3 S10 65.93(10) 3 . ?
S11 Ba3 S10 65.93(10) 6 . ?
S11 Ba3 S10 143.78(5) 5 . ?
S11 Ba3 S10 143.78(5) 2 . ?
S10 Ba3 S10 120.0 2 . ?
S10 Ba3 S10 120.0 3 . ?
S11 Ba3 Ba2A 53.78(5) 4 1_554 ?
S11 Ba3 Ba2A 126.22(5) . 1_554 ?
S11 Ba3 Ba2A 126.22(5) 3 1_554 ?
S11 Ba3 Ba2A 53.78(5) 6 1_554 ?
S11 Ba3 Ba2A 53.78(5) 5 1_554 ?
S11 Ba3 Ba2A 126.22(5) 2 1_554 ?
S10 Ba3 Ba2A 90.0 2 1_554 ?
S10 Ba3 Ba2A 90.0 3 1_554 ?
S10 Ba3 Ba2A 90.0 . 1_554 ?
S11 Ba3 Ba2A 126.22(5) 4 . ?
S11 Ba3 Ba2A 53.78(5) . . ?
S11 Ba3 Ba2A 53.78(5) 3 . ?
S11 Ba3 Ba2A 126.22(5) 6 . ?
S11 Ba3 Ba2A 126.22(5) 5 . ?
S11 Ba3 Ba2A 53.78(5) 2 . ?
S10 Ba3 Ba2A 90.0 2 . ?
S10 Ba3 Ba2A 90.0 3 . ?
S10 Ba3 Ba2A 90.0 . . ?
Ba2A Ba3 Ba2A 180.0 1_554 . ?
S11 Ba3 Mn5 126.41(7) 4 2 ?
S11 Ba3 Mn5 126.41(7) . 2 ?
S11 Ba3 Mn5 100.16(8) 3 2 ?
S11 Ba3 Mn5 100.16(8) 6 2 ?
S11 Ba3 Mn5 39.65(6) 5 2 ?
S11 Ba3 Mn5 39.65(6) 2 2 ?
S10 Ba3 Mn5 77.73(10) 2 2 ?
S10 Ba3 Mn5 42.27(10) 3 2 ?
S10 Ba3 Mn5 162.27(10) . 2 ?
Ba2A Ba3 Mn5 90.0 1_554 2 ?
Ba2A Ba3 Mn5 90.0 . 2 ?
S2 Ba3A S2 132.29(3) 6_666 2_655 ?
S2 Ba3A S2 72.05(11) 6_666 3_665 ?
S2 Ba3A S2 88.92(8) 2_655 3_665 ?
S2 Ba3A S2 88.92(8) 6_666 5_656 ?
S2 Ba3A S2 72.05(11) 2_655 5_656 ?
S2 Ba3A S2 132.29(3) 3_665 5_656 ?
S2 Ba3A S2 132.30(3) 6_666 . ?
S2 Ba3A S2 88.92(8) 2_655 . ?
S2 Ba3A S2 88.92(8) 3_665 . ?
S2 Ba3A S2 132.29(3) 5_656 . ?
S2 Ba3A S2 88.92(8) 6_666 4_556 ?
S2 Ba3A S2 132.29(3) 2_655 4_556 ?
S2 Ba3A S2 132.29(3) 3_665 4_556 ?
S2 Ba3A S2 88.92(8) 5_656 4_556 ?
S2 Ba3A S2 72.05(11) . 4_556 ?
S2 Ba3A Ba2 126.02(5) 6_666 . ?
S2 Ba3A Ba2 53.98(5) 2_655 . ?
S2 Ba3A Ba2 53.98(5) 3_665 . ?
S2 Ba3A Ba2 126.02(5) 5_656 . ?
S2 Ba3A Ba2 53.98(5) . . ?
S2 Ba3A Ba2 126.02(5) 4_556 . ?
S2 Ba3A Ba2 53.98(5) 6_666 1_556 ?
S2 Ba3A Ba2 126.02(5) 2_655 1_556 ?
S2 Ba3A Ba2 126.02(5) 3_665 1_556 ?
S2 Ba3A Ba2 53.98(5) 5_656 1_556 ?
S2 Ba3A Ba2 126.02(5) . 1_556 ?
S2 Ba3A Ba2 53.97(5) 4_556 1_556 ?
Ba2 Ba3A Ba2 180.0 . 1_556 ?
S2 Ba3A Mn4 39.92(6) 6_666 2_655 ?
S2 Ba3A Mn4 99.28(7) 2_655 2_655 ?
S2 Ba3A Mn4 39.92(6) 3_665 2_655 ?
S2 Ba3A Mn4 99.28(7) 5_656 2_655 ?
S2 Ba3A Mn4 127.28(7) . 2_655 ?
S2 Ba3A Mn4 127.28(7) 4_556 2_655 ?
Ba2 Ba3A Mn4 90.0 . 2_655 ?
Ba2 Ba3A Mn4 90.0 1_556 2_655 ?
S2 Ba3A Mn4 127.28(7) 6_666 . ?
S2 Ba3A Mn4 39.92(6) 2_655 . ?
S2 Ba3A Mn4 127.28(7) 3_665 . ?
S2 Ba3A Mn4 39.92(6) 5_656 . ?
S2 Ba3A Mn4 99.28(7) . . ?
S2 Ba3A Mn4 99.28(7) 4_556 . ?
Ba2 Ba3A Mn4 90.0 . . ?
Ba2 Ba3A Mn4 90.0 1_556 . ?
Mn4 Ba3A Mn4 120.0 2_655 . ?
S2 Ba3A Mn4 99.28(7) 6_666 3_665 ?
S2 Ba3A Mn4 127.28(7) 2_655 3_665 ?
S2 Ba3A Mn4 99.28(7) 3_665 3_665 ?
S2 Ba3A Mn4 127.28(7) 5_656 3_665 ?
S2 Ba3A Mn4 39.92(6) . 3_665 ?
S2 Ba3A Mn4 39.92(6) 4_556 3_665 ?
Ba2 Ba3A Mn4 90.0 . 3_665 ?
Ba2 Ba3A Mn4 90.0 1_556 3_665 ?
Mn4 Ba3A Mn4 120.0 2_655 3_665 ?
Mn4 Ba3A Mn4 120.0 . 3_665 ?
S2 Ga1 S4 118.06(14) . . ?
S2 Ga1 S3 116.38(13) . . ?
S4 Ga1 S3 99.4(2) . . ?
S2 Ga1 S1 113.59(13) . . ?
S4 Ga1 S1 100.7(2) . . ?
S3 Ga1 S1 106.61(16) . . ?
S7 Ga2 S4 110.12(14) . . ?
S7 Ga2 S8 112.40(15) . 2_665 ?
S4 Ga2 S8 107.1(2) . 2_665 ?
S7 Ga2 S5 110.56(16) . . ?
S4 Ga2 S5 109.0(2) . . ?
S8 Ga2 S5 107.48(15) 2_665 . ?
S11 Ga3 S6 123.32(15) . . ?
S11 Ga3 S10 111.09(15) . . ?
S6 Ga3 S10 101.4(2) . . ?
S11 Ga3 S9 112.93(15) . . ?
S6 Ga3 S9 100.1(2) . . ?
S10 Ga3 S9 106.15(15) . . ?
S2 Mn1 S2 95.58(16) 4 . ?
S2 Mn1 S6 176.12(17) 4 2_665 ?
S2 Mn1 S6 87.26(14) . 2_665 ?
S2 Mn1 S6 87.26(14) 4 5_665 ?
S2 Mn1 S6 176.12(17) . 5_665 ?
S6 Mn1 S6 89.8(3) 2_665 5_665 ?
S2 Mn1 S8 100.44(17) 4 2_665 ?
S2 Mn1 S8 100.44(17) . 2_665 ?
S6 Mn1 S8 81.60(17) 2_665 2_665 ?
S6 Mn1 S8 81.60(17) 5_665 2_665 ?
S2 Mn1 S1 89.25(12) 4 3_665 ?
S2 Mn1 S1 89.25(12) . 3_665 ?
S6 Mn1 S1 88.14(12) 2_665 3_665 ?
S6 Mn1 S1 88.14(12) 5_665 3_665 ?
S8 Mn1 S1 165.5(2) 2_665 3_665 ?
S2 Mn1 Ba2 52.76(9) 4 . ?
S2 Mn1 Ba2 52.76(9) . . ?
S6 Mn1 Ba2 128.07(13) 2_665 . ?
S6 Mn1 Ba2 128.07(13) 5_665 . ?
S8 Mn1 Ba2 131.4(2) 2_665 . ?
S1 Mn1 Ba2 63.13(11) 3_665 . ?
S7 Mn2 S7 96.50(19) 4_556 . ?
S7 Mn2 S9 103.86(14) 4_556 . ?
S7 Mn2 S9 103.86(14) . . ?
S7 Mn2 S5 92.66(13) 4_556 3_565 ?
S7 Mn2 S5 92.66(13) . 3_565 ?
S9 Mn2 S5 154.9(2) . 3_565 ?
S7 Mn2 S6 88.07(16) 4_556 4_556 ?
S7 Mn2 S6 170.86(16) . 4_556 ?
S9 Mn2 S6 82.60(14) . 4_556 ?
S5 Mn2 S6 79.19(13) 3_565 4_556 ?
S7 Mn2 S6 170.86(16) 4_556 . ?
S7 Mn2 S6 88.07(16) . . ?
S9 Mn2 S6 82.60(14) . . ?
S5 Mn2 S6 79.19(13) 3_565 . ?
S6 Mn2 S6 86.4(3) 4_556 . ?
S7 Mn2 Ba1 54.29(10) 4_556 . ?
S7 Mn2 Ba1 54.29(10) . . ?
S9 Mn2 Ba1 139.86(15) . . ?
S5 Mn2 Ba1 65.22(13) 3_565 . ?
S6 Mn2 Ba1 124.13(12) 4_556 . ?
S6 Mn2 Ba1 124.13(12) . . ?
S7 Mn3 S7 95.81(19) . 4 ?
S7 Mn3 S8 95.58(14) . . ?
S7 Mn3 S8 95.58(14) 4 . ?
S7 Mn3 S6 173.81(17) . 4 ?
S7 Mn3 S6 88.62(16) 4 4 ?
S8 Mn3 S6 79.64(14) . 4 ?
S7 Mn3 S6 88.62(16) . . ?
S7 Mn3 S6 173.81(17) 4 . ?
S8 Mn3 S6 79.64(14) . . ?
S6 Mn3 S6 86.7(3) 4 . ?
S7 Mn3 S10 101.99(15) . . ?
S7 Mn3 S10 101.99(15) 4 . ?
S8 Mn3 S10 153.6(2) . . ?
S6 Mn3 S10 81.24(14) 4 . ?
S6 Mn3 S10 81.24(14) . . ?
S7 Mn3 Ba1A 54.69(11) . . ?
S7 Mn3 Ba1A 54.69(11) 4 . ?
S8 Mn3 Ba1A 67.91(13) . . ?
S6 Mn3 Ba1A 125.84(12) 4 . ?
S6 Mn3 Ba1A 125.84(12) . . ?
S10 Mn3 Ba1A 138.48(15) . . ?
S2 Mn4 S2 95.02(17) 5_656 2_655 ?
S2 Mn4 S3 93.76(14) 5_656 . ?
S2 Mn4 S3 93.76(14) 2_655 . ?
S2 Mn4 S6 175.93(19) 5_656 3 ?
S2 Mn4 S6 87.52(14) 2_655 3 ?
S3 Mn4 S6 89.24(12) . 3 ?
S2 Mn4 S6 87.52(14) 5_656 6_556 ?
S2 Mn4 S6 175.93(19) 2_655 6_556 ?
S3 Mn4 S6 89.24(12) . 6_556 ?
S6 Mn4 S6 89.8(3) 3 6_556 ?
S2 Mn4 S5 98.22(17) 5_656 2_655 ?
S2 Mn4 S5 98.22(17) 2_655 2_655 ?
S3 Mn4 S5 162.2(2) . 2_655 ?
S6 Mn4 S5 78.24(16) 3 2_655 ?
S6 Mn4 S5 78.24(16) 6_556 2_655 ?
S2 Mn4 Ba3A 53.56(9) 5_656 . ?
S2 Mn4 Ba3A 53.56(9) 2_655 . ?
S3 Mn4 Ba3A 67.13(13) . . ?
S6 Mn4 Ba3A 130.35(13) 3 . ?
S6 Mn4 Ba3A 130.35(13) 6_556 . ?
S5 Mn4 Ba3A 130.67(19) 2_655 . ?
S11 Mn5 S11 95.60(18) . 4 ?
S11 Mn5 S4 176.6(2) . 5 ?
S11 Mn5 S4 85.90(15) 4 5 ?
S11 Mn5 S4 85.90(14) . 2 ?
S11 Mn5 S4 176.6(2) 4 2 ?
S4 Mn5 S4 92.4(3) 5 2 ?
S11 Mn5 S10 90.32(14) . 2 ?
S11 Mn5 S10 90.32(14) 4 2 ?
S4 Mn5 S10 86.59(13) 5 2 ?
S4 Mn5 S10 86.59(13) 2 2 ?
S11 Mn5 S1 100.11(16) . 2 ?
S11 Mn5 S1 100.11(16) 4 2 ?
S4 Mn5 S1 82.63(15) 5 2 ?
S4 Mn5 S1 82.63(15) 2 2 ?
S10 Mn5 S1 164.4(2) 2 2 ?
S11 Mn5 Ba3 53.12(10) . . ?
S11 Mn5 Ba3 53.12(10) 4 . ?
S4 Mn5 Ba3 126.30(13) 5 . ?
S4 Mn5 Ba3 126.30(13) 2 . ?
S10 Mn5 Ba3 63.77(11) 2 . ?
S1 Mn5 Ba3 131.86(19) 2 . ?
S11 Mn6 S11 97.44(18) 3 6_556 ?
S11 Mn6 S4 85.63(14) 3 . ?
S11 Mn6 S4 175.93(18) 6_556 . ?
S11 Mn6 S4 175.93(18) 3 4_556 ?
S11 Mn6 S4 85.63(14) 6_556 4_556 ?
S4 Mn6 S4 91.2(3) . 4_556 ?
S11 Mn6 S9 94.75(14) 3 . ?
S11 Mn6 S9 94.75(14) 6_556 . ?
S4 Mn6 S9 87.62(13) . . ?
S4 Mn6 S9 87.62(13) 4_556 . ?
S11 Mn6 S3 96.69(16) 3 . ?
S11 Mn6 S3 96.69(16) 6_556 . ?
S4 Mn6 S3 80.26(15) . . ?
S4 Mn6 S3 80.26(15) 4_556 . ?
S9 Mn6 S3 162.6(2) . . ?
S11 Mn6 Ba2A 55.04(10) 3 . ?
S11 Mn6 Ba2A 55.04(10) 6_556 . ?
S4 Mn6 Ba2A 129.02(13) . . ?
S4 Mn6 Ba2A 129.02(13) 4_556 . ?
S9 Mn6 Ba2A 67.51(12) . . ?
S3 Mn6 Ba2A 129.88(19) . . ?
Ga1 S1 Ga1 107.8(3) 4 . ?
Ga1 S1 Mn1 119.69(17) 4 2_655 ?
Ga1 S1 Mn1 119.69(17) . 2_655 ?
Ga1 S1 Mn5 84.70(19) 4 3 ?
Ga1 S1 Mn5 84.69(19) . 3 ?
Mn1 S1 Mn5 131.8(3) 2_655 3 ?
Ga1 S1 Ba2 79.45(12) 4 . ?
Ga1 S1 Ba2 79.45(12) . . ?
Mn1 S1 Ba2 75.28(14) 2_655 . ?
Mn5 S1 Ba2 152.9(3) 3 . ?
Ga1 S2 Mn4 117.53(15) . 3_665 ?
Ga1 S2 Mn1 115.09(15) . . ?
Mn4 S2 Mn1 95.37(14) 3_665 . ?
Ga1 S2 Ba3A 92.87(11) . . ?
Mn4 S2 Ba3A 86.52(10) 3_665 . ?
Mn1 S2 Ba3A 146.66(16) . . ?
Ga1 S2 Ba2 92.97(11) . . ?
Mn4 S2 Ba2 143.96(17) 3_665 . ?
Mn1 S2 Ba2 87.64(9) . . ?
Ba3A S2 Ba2 72.40(8) . . ?
Ga1 S3 Ga1 105.3(3) 4_556 . ?
Ga1 S3 Mn4 118.03(18) 4_556 . ?
Ga1 S3 Mn4 118.03(18) . . ?
Ga1 S3 Mn6 86.5(2) 4_556 . ?
Ga1 S3 Mn6 86.5(2) . . ?
Mn4 S3 Mn6 134.9(3) . . ?
Ga2 S4 Ga1 110.86(15) . . ?
Ga2 S4 Mn5 130.0(3) . 3 ?
Ga1 S4 Mn5 90.83(19) . 3 ?
Ga2 S4 Mn6 129.2(3) . . ?
Ga1 S4 Mn6 92.96(19) . . ?
Mn5 S4 Mn6 91.88(13) 3 . ?
Ga2 S5 Ga2 107.5(4) 4_556 . ?
Ga2 S5 Mn2 120.47(19) 4_556 2_665 ?
Ga2 S5 Mn2 120.47(19) . 2_665 ?
Ga2 S5 Mn4 113.29(15) 4_556 3_665 ?
Ga2 S5 Mn4 113.29(15) . 3_665 ?
Mn2 S5 Mn4 79.0(2) 2_665 3_665 ?
Ga2 S5 Ba1 81.90(15) 4_556 . ?
Ga2 S5 Ba1 81.90(15) . . ?
Mn2 S5 Ba1 72.80(15) 2_665 . ?
Mn4 S5 Ba1 151.8(3) 3_665 . ?
Ga3 S6 Mn1 125.7(3) . 3_565 ?
Ga3 S6 Mn4 123.5(3) . 2 ?
Mn1 S6 Mn4 89.85(12) 3_565 2 ?
Ga3 S6 Mn3 88.85(18) . . ?
Mn1 S6 Mn3 79.7(2) 3_565 . ?
Mn4 S6 Mn3 144.89(16) 2 . ?
Ga3 S6 Mn2 87.02(17) . . ?
Mn1 S6 Mn2 143.69(16) 3_565 . ?
Mn4 S6 Mn2 82.3(2) 2 . ?
Mn3 S6 Mn2 86.53(11) . . ?
Ga2 S7 Mn3 116.73(15) . . ?
Ga2 S7 Mn2 114.90(14) . . ?
Mn3 S7 Mn2 96.18(16) . . ?
Ga2 S7 Ba1A 96.43(14) . . ?
Mn3 S7 Ba1A 84.88(10) . . ?
Mn2 S7 Ba1A 143.62(16) . . ?
Ga2 S7 Ba1 96.33(14) . . ?
Mn3 S7 Ba1 141.95(16) . . ?
Mn2 S7 Ba1 85.48(9) . . ?
Ba1A S7 Ba1 72.54(9) . . ?
Ga2 S8 Ga2 107.4(4) 3_565 6_565 ?
Ga2 S8 Mn1 115.54(14) 3_565 3_565 ?
Ga2 S8 Mn1 115.54(14) 6_565 3_565 ?
Ga2 S8 Mn3 118.43(18) 3_565 . ?
Ga2 S8 Mn3 118.43(18) 6_565 . ?
Mn1 S8 Mn3 79.8(3) 3_565 . ?
Ga3 S9 Ga3 105.8(2) . 4_556 ?
Ga3 S9 Mn2 88.42(16) . . ?
Ga3 S9 Mn2 88.42(16) 4_556 . ?
Ga3 S9 Mn6 119.27(14) . . ?
Ga3 S9 Mn6 119.27(14) 4_556 . ?
Mn2 S9 Mn6 128.4(2) . . ?
Ga3 S10 Ga3 106.4(2) 4 . ?
Ga3 S10 Mn5 120.99(14) 4 3 ?
Ga3 S10 Mn5 120.99(14) . 3 ?
Ga3 S10 Mn3 86.63(16) 4 . ?
Ga3 S10 Mn3 86.64(16) . . ?
Mn5 S10 Mn3 126.3(2) 3 . ?
Ga3 S10 Ba3 81.28(13) 4 . ?
Ga3 S10 Ba3 81.28(13) . . ?
Mn5 S10 Ba3 73.97(13) 3 . ?
Mn3 S10 Ba3 159.7(2) . . ?
Ga3 S11 Mn6 115.67(15) . 2 ?
Ga3 S11 Mn5 114.01(15) . . ?
Mn6 S11 Mn5 96.59(15) 2 . ?
Ga3 S11 Ba3 95.79(12) . . ?
Mn6 S11 Ba3 142.90(16) 2 . ?
Mn5 S11 Ba3 87.23(10) . . ?
Ga3 S11 Ba2A 95.56(12) . . ?
Mn6 S11 Ba2A 84.69(10) 2 . ?
Mn5 S11 Ba2A 145.87(16) . . ?
Ba3 S11 Ba2A 72.58(8) . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.119



####################################################################### 
# 
# 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_Ca1_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 2350611'
loop_
_audit_author_name
_audit_author_address
'Kaixuan Li'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca3 Ga18 Mn18 S48'
_chemical_formula_weight         3903.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_H-M_alt        'P -6'
_space_group_name_Hall           'P -6'

_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'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'

_cell_length_a                   16.7529(7)
_cell_length_b                   16.7529(7)
_cell_length_c                   7.4170(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1802.76(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7895
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      34.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.595
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   0.0441
_exptl_transmission_factor_max   0.1007
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    11.236
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13489
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2300
_reflns_number_gt                1993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0913P)²+0.5244P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 891 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2300
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Ga1 Ga 0.4479(2) 0.3012(2) 0.2481(3) 0.0136(7) Uani 1 1 d . . . . .
Ga2 Ga 0.02440(14) 0.22049(16) 0.2486(3) 0.0120(5) Uani 1 1 d . . . . .
Ga3 Ga 0.36946(17) 0.47627(18) 0.2492(2) 0.0121(6) Uani 1 1 d . . . . .
Mn1 Mn 0.1407(3) 0.4285(4) 0.000000 0.0164(10) Uani 1 2 d S T P . .
Mn2 Mn 0.1394(3) 0.4192(3) 0.500000 0.0163(11) Uani 1 2 d S T P . .
Mn3 Mn 0.6176(4) 0.5352(3) 0.500000 0.0167(10) Uani 1 2 d S T P . .
Mn4 Mn 0.6236(4) 0.5330(3) 0.000000 0.0176(9) Uani 1 2 d S T P . .
Mn5 Mn -0.1990(4) 0.0359(3) 0.000000 0.0168(9) Uani 1 2 d S T P . .
Mn6 Mn -0.2006(4) 0.0446(3) 0.500000 0.0181(9) Uani 1 2 d S T P . .
Ca1 Ca 0.000000 0.000000 0.500000 0.026(3) Uani 1 6 d S T P . .
Ca2 Ca 0.666667 0.333333 0.500000 0.028(3) Uani 1 6 d S T P . .
Ca3 Ca 0.333333 0.666667 0.500000 0.036(3) Uani 1 6 d S T P . .
S1 S 0.0717(5) 0.5375(5) 0.000000 0.0111(16) Uani 1 2 d S T P . .
S2 S 0.1199(6) 0.2536(6) 0.500000 0.0111(16) Uani 1 2 d S T P . .
S3 S 0.4113(5) 0.2072(5) 0.500000 0.0128(14) Uani 1 2 d S T P . .
S4 S 0.4602(5) 0.5391(6) 0.500000 0.0119(16) Uani 1 2 d S T P . .
S5 S 0.4048(5) 0.2050(5) 0.000000 0.0127(15) Uani 1 2 d S T P . .
S6 S -0.0858(4) 0.0729(4) 0.2543(6) 0.0123(11) Uani 1 1 d . . . . .
S7 S 0.3235(4) 0.3235(4) 0.2498(7) 0.0128(14) Uani 1 1 d . . . . .
S8 S 0.5913(4) 0.4176(4) 0.2540(6) 0.0147(13) Uani 1 1 d . . . . .
S9 S 0.1214(6) 0.2604(7) 0.000000 0.0117(15) Uani 1 2 d S T P . .
S10 S 0.2549(4) 0.5074(4) 0.2538(6) 0.0138(13) Uani 1 1 d . . . . .
S11 S 0.0039(4) 0.3449(5) 0.2505(6) 0.0136(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 S8 2.212(7) . ?
Ga1 S7 2.293(5) . ?
Ga1 S5 2.312(5) . ?
Ga1 S3 2.320(5) . ?
Ga2 S6 2.227(6) . ?
Ga2 S11 2.275(6) . ?
Ga2 S9 2.324(5) . ?
Ga2 S2 2.336(5) . ?
Ga3 S10 2.226(7) . ?
Ga3 S7 2.275(6) . ?
Ga3 S1 2.297(5) 2_665 ?
Ga3 S4 2.297(5) . ?
Mn1 S10 2.534(6) . ?
Mn1 S10 2.534(6) 4 ?
Mn1 S1 2.604(8) . ?
Mn1 S9 2.669(10) . ?
Mn1 S11 2.730(6) 4 ?
Mn1 S11 2.730(6) . ?
Mn2 S10 2.530(6) 4_556 ?
Mn2 S10 2.530(6) . ?
Mn2 S2 2.626(10) . ?
Mn2 S4 2.675(9) 3_565 ?
Mn2 S11 2.703(6) 4_556 ?
Mn2 S11 2.703(6) . ?
Mn2 Ca3 3.778(5) . ?
Mn3 S8 2.556(6) 4_556 ?
Mn3 S8 2.556(6) . ?
Mn3 S11 2.612(6) 5_666 ?
Mn3 S11 2.612(6) 2_665 ?
Mn3 S3 2.655(8) 3_665 ?
Mn3 S4 2.670(9) . ?
Mn4 S8 2.556(6) 4 ?
Mn4 S8 2.556(6) . ?
Mn4 S5 2.598(8) 3_665 ?
Mn4 S11 2.659(6) 2_665 ?
Mn4 S11 2.659(6) 5_665 ?
Mn4 S1 2.709(9) 2_665 ?
Mn5 S6 2.523(6) . ?
Mn5 S6 2.523(6) 4 ?
Mn5 S9 2.576(7) 2 ?
Mn5 S7 2.624(6) 5 ?
Mn5 S7 2.624(6) 2 ?
Mn5 S5 2.797(9) 2 ?
Mn6 S6 2.516(7) . ?
Mn6 S6 2.516(7) 4_556 ?
Mn6 S7 2.588(6) 2 ?
Mn6 S7 2.588(6) 5_556 ?
Mn6 S2 2.657(8) 2 ?
Mn6 S3 2.730(9) 2 ?
Mn6 Ca1 3.790(5) . ?
Ca1 S6 2.938(6) 6_556 ?
Ca1 S6 2.938(6) 2 ?
Ca1 S6 2.938(6) 4_556 ?
Ca1 S6 2.938(6) 5_556 ?
Ca1 S6 2.938(6) 3 ?
Ca1 S6 2.939(6) . ?
Ca2 S8 2.950(6) . ?
Ca2 S8 2.950(6) 6_666 ?
Ca2 S8 2.950(6) 2_655 ?
Ca2 S8 2.950(6) 3_665 ?
Ca2 S8 2.950(6) 5_656 ?
Ca2 S8 2.950(6) 4_556 ?
Ca3 S10 2.945(5) 5_666 ?
Ca3 S10 2.945(5) 4_556 ?
Ca3 S10 2.945(5) 2_665 ?
Ca3 S10 2.945(5) . ?
Ca3 S10 2.945(5) 6_566 ?
Ca3 S10 2.945(5) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S8 Ga1 S7 122.1(2) . . ?
S8 Ga1 S5 117.0(2) . . ?
S7 Ga1 S5 97.2(2) . . ?
S8 Ga1 S3 112.6(2) . . ?
S7 Ga1 S3 98.8(2) . . ?
S5 Ga1 S3 106.4(3) . . ?
S6 Ga2 S11 126.6(3) . . ?
S6 Ga2 S9 114.0(3) . . ?
S11 Ga2 S9 98.4(3) . . ?
S6 Ga2 S2 109.7(3) . . ?
S11 Ga2 S2 100.2(3) . . ?
S9 Ga2 S2 105.5(3) . . ?
S10 Ga3 S7 114.6(2) . . ?
S10 Ga3 S1 113.3(2) . 2_665 ?
S7 Ga3 S1 104.7(2) . 2_665 ?
S10 Ga3 S4 109.3(2) . . ?
S7 Ga3 S4 106.8(2) . . ?
S1 Ga3 S4 107.7(3) 2_665 . ?
S10 Mn1 S10 95.9(3) . 4 ?
S10 Mn1 S1 96.8(2) . . ?
S10 Mn1 S1 96.8(2) 4 . ?
S10 Mn1 S9 102.2(2) . . ?
S10 Mn1 S9 102.2(2) 4 . ?
S1 Mn1 S9 151.3(3) . . ?
S10 Mn1 S11 173.8(2) . 4 ?
S10 Mn1 S11 89.04(18) 4 4 ?
S1 Mn1 S11 78.85(19) . 4 ?
S9 Mn1 S11 80.2(2) . 4 ?
S10 Mn1 S11 89.05(18) . . ?
S10 Mn1 S11 173.8(2) 4 . ?
S1 Mn1 S11 78.85(19) . . ?
S9 Mn1 S11 80.2(2) . . ?
S11 Mn1 S11 85.7(3) 4 . ?
S10 Mn2 S10 92.4(3) 4_556 . ?
S10 Mn2 S2 105.8(2) 4_556 . ?
S10 Mn2 S2 105.8(2) . . ?
S10 Mn2 S4 91.5(2) 4_556 3_565 ?
S10 Mn2 S4 91.5(2) . 3_565 ?
S2 Mn2 S4 154.6(3) . 3_565 ?
S10 Mn2 S11 89.75(18) 4_556 4_556 ?
S10 Mn2 S11 169.8(2) . 4_556 ?
S2 Mn2 S11 83.2(2) . 4_556 ?
S4 Mn2 S11 78.4(2) 3_565 4_556 ?
S10 Mn2 S11 169.8(2) 4_556 . ?
S10 Mn2 S11 89.76(18) . . ?
S2 Mn2 S11 83.2(2) . . ?
S4 Mn2 S11 78.4(2) 3_565 . ?
S11 Mn2 S11 86.4(3) 4_556 . ?
S10 Mn2 Ca3 51.13(15) 4_556 . ?
S10 Mn2 Ca3 51.13(15) . . ?
S2 Mn2 Ca3 138.1(2) . . ?
S4 Mn2 Ca3 67.29(19) 3_565 . ?
S11 Mn2 Ca3 124.68(18) 4_556 . ?
S11 Mn2 Ca3 124.68(18) . . ?
S8 Mn3 S8 91.1(3) 4_556 . ?
S8 Mn3 S11 89.22(16) 4_556 5_666 ?
S8 Mn3 S11 176.5(3) . 5_666 ?
S8 Mn3 S11 176.5(3) 4_556 2_665 ?
S8 Mn3 S11 89.22(16) . 2_665 ?
S11 Mn3 S11 90.2(3) 5_666 2_665 ?
S8 Mn3 S3 89.5(3) 4_556 3_665 ?
S8 Mn3 S3 89.5(3) . 3_665 ?
S11 Mn3 S3 87.05(19) 5_666 3_665 ?
S11 Mn3 S3 87.05(19) 2_665 3_665 ?
S8 Mn3 S4 103.1(3) 4_556 . ?
S8 Mn3 S4 103.1(3) . . ?
S11 Mn3 S4 80.1(2) 5_666 . ?
S11 Mn3 S4 80.1(2) 2_665 . ?
S3 Mn3 S4 161.8(3) 3_665 . ?
S8 Mn4 S8 95.0(3) 4 . ?
S8 Mn4 S5 94.1(3) 4 3_665 ?
S8 Mn4 S5 94.1(3) . 3_665 ?
S8 Mn4 S11 176.6(3) 4 2_665 ?
S8 Mn4 S11 88.18(16) . 2_665 ?
S5 Mn4 S11 87.00(19) 3_665 2_665 ?
S8 Mn4 S11 88.18(16) 4 5_665 ?
S8 Mn4 S11 176.6(3) . 5_665 ?
S5 Mn4 S11 87.00(19) 3_665 5_665 ?
S11 Mn4 S11 88.6(3) 2_665 5_665 ?
S8 Mn4 S1 99.8(3) 4 2_665 ?
S8 Mn4 S1 99.8(3) . 2_665 ?
S5 Mn4 S1 159.3(3) 3_665 2_665 ?
S11 Mn4 S1 78.3(2) 2_665 2_665 ?
S11 Mn4 S1 78.3(2) 5_665 2_665 ?
S6 Mn5 S6 96.8(3) . 4 ?
S6 Mn5 S9 95.9(2) . 2 ?
S6 Mn5 S9 95.9(2) 4 2 ?
S6 Mn5 S7 176.2(2) . 5 ?
S6 Mn5 S7 86.67(18) 4 5 ?
S9 Mn5 S7 85.4(2) 2 5 ?
S6 Mn5 S7 86.67(18) . 2 ?
S6 Mn5 S7 176.2(2) 4 2 ?
S9 Mn5 S7 85.4(2) 2 2 ?
S7 Mn5 S7 89.8(3) 5 2 ?
S6 Mn5 S5 98.6(2) . 2 ?
S6 Mn5 S5 98.6(2) 4 2 ?
S9 Mn5 S5 158.0(4) 2 2 ?
S7 Mn5 S5 79.11(19) 5 2 ?
S7 Mn5 S5 79.11(19) 2 2 ?
S6 Mn6 S6 92.8(3) . 4_556 ?
S6 Mn6 S7 87.57(18) . 2 ?
S6 Mn6 S7 174.9(3) 4_556 2 ?
S6 Mn6 S7 174.9(3) . 5_556 ?
S6 Mn6 S7 87.57(18) 4_556 5_556 ?
S7 Mn6 S7 91.6(3) 2 5_556 ?
S6 Mn6 S2 90.4(2) . 2 ?
S6 Mn6 S2 90.4(2) 4_556 2 ?
S7 Mn6 S2 84.6(2) 2 2 ?
S7 Mn6 S2 84.6(2) 5_556 2 ?
S6 Mn6 S3 102.5(2) . 2 ?
S6 Mn6 S3 102.5(2) 4_556 2 ?
S7 Mn6 S3 82.3(2) 2 2 ?
S7 Mn6 S3 82.3(2) 5_556 2 ?
S2 Mn6 S3 161.2(4) 2 2 ?
S6 Mn6 Ca1 50.78(17) . . ?
S6 Mn6 Ca1 50.78(17) 4_556 . ?
S7 Mn6 Ca1 126.78(14) 2 . ?
S7 Mn6 Ca1 126.78(14) 5_556 . ?
S2 Mn6 Ca1 67.0(2) 2 . ?
S3 Mn6 Ca1 131.8(2) 2 . ?
S6 Ca1 S6 133.81(7) 6_556 2 ?
S6 Ca1 S6 85.60(15) 6_556 4_556 ?
S6 Ca1 S6 133.81(7) 2 4_556 ?
S6 Ca1 S6 85.60(15) 6_556 5_556 ?
S6 Ca1 S6 76.6(2) 2 5_556 ?
S6 Ca1 S6 85.60(15) 4_556 5_556 ?
S6 Ca1 S6 76.6(2) 6_556 3 ?
S6 Ca1 S6 85.60(15) 2 3 ?
S6 Ca1 S6 133.81(7) 4_556 3 ?
S6 Ca1 S6 133.81(7) 5_556 3 ?
S6 Ca1 S6 133.81(7) 6_556 . ?
S6 Ca1 S6 85.60(15) 2 . ?
S6 Ca1 S6 76.6(2) 4_556 . ?
S6 Ca1 S6 133.81(7) 5_556 . ?
S6 Ca1 S6 85.60(15) 3 . ?
S6 Ca1 Mn6 41.56(11) 6_556 3 ?
S6 Ca1 Mn6 125.33(12) 2 3 ?
S6 Ca1 Mn6 99.78(13) 4_556 3 ?
S6 Ca1 Mn6 125.33(12) 5_556 3 ?
S6 Ca1 Mn6 41.56(11) 3 3 ?
S6 Ca1 Mn6 99.78(13) . 3 ?
S6 Ca1 Mn6 99.78(13) 6_556 2 ?
S6 Ca1 Mn6 41.56(11) 2 2 ?
S6 Ca1 Mn6 125.33(12) 4_556 2 ?
S6 Ca1 Mn6 41.56(11) 5_556 2 ?
S6 Ca1 Mn6 99.78(13) 3 2 ?
S6 Ca1 Mn6 125.33(12) . 2 ?
Mn6 Ca1 Mn6 120.0 3 2 ?
S6 Ca1 Mn6 125.33(12) 6_556 . ?
S6 Ca1 Mn6 99.78(13) 2 . ?
S6 Ca1 Mn6 41.56(11) 4_556 . ?
S6 Ca1 Mn6 99.78(13) 5_556 . ?
S6 Ca1 Mn6 125.33(12) 3 . ?
S6 Ca1 Mn6 41.56(11) . . ?
Mn6 Ca1 Mn6 120.0 3 . ?
Mn6 Ca1 Mn6 120.0 2 . ?
S8 Ca2 S8 133.74(7) . 6_666 ?
S8 Ca2 S8 85.76(15) . 2_655 ?
S8 Ca2 S8 133.74(7) 6_666 2_655 ?
S8 Ca2 S8 85.76(15) . 3_665 ?
S8 Ca2 S8 76.4(2) 6_666 3_665 ?
S8 Ca2 S8 85.76(15) 2_655 3_665 ?
S8 Ca2 S8 133.74(7) . 5_656 ?
S8 Ca2 S8 85.76(15) 6_666 5_656 ?
S8 Ca2 S8 76.4(2) 2_655 5_656 ?
S8 Ca2 S8 133.74(7) 3_665 5_656 ?
S8 Ca2 S8 76.4(2) . 4_556 ?
S8 Ca2 S8 85.76(15) 6_666 4_556 ?
S8 Ca2 S8 133.74(7) 2_655 4_556 ?
S8 Ca2 S8 133.74(7) 3_665 4_556 ?
S8 Ca2 S8 85.76(15) 5_656 4_556 ?
S10 Ca3 S10 85.61(14) 5_666 4_556 ?
S10 Ca3 S10 76.6(2) 5_666 2_665 ?
S10 Ca3 S10 133.81(7) 4_556 2_665 ?
S10 Ca3 S10 133.81(7) 5_666 . ?
S10 Ca3 S10 76.6(2) 4_556 . ?
S10 Ca3 S10 85.61(14) 2_665 . ?
S10 Ca3 S10 85.61(14) 5_666 6_566 ?
S10 Ca3 S10 85.61(14) 4_556 6_566 ?
S10 Ca3 S10 133.80(7) 2_665 6_566 ?
S10 Ca3 S10 133.80(7) . 6_566 ?
S10 Ca3 S10 133.80(7) 5_666 3_565 ?
S10 Ca3 S10 133.80(7) 4_556 3_565 ?
S10 Ca3 S10 85.61(14) 2_665 3_565 ?
S10 Ca3 S10 85.61(14) . 3_565 ?
S10 Ca3 S10 76.6(2) 6_566 3_565 ?
S10 Ca3 Mn2 98.89(13) 5_666 3_565 ?
S10 Ca3 Mn2 126.08(12) 4_556 3_565 ?
S10 Ca3 Mn2 98.89(13) 2_665 3_565 ?
S10 Ca3 Mn2 126.08(12) . 3_565 ?
S10 Ca3 Mn2 41.97(10) 6_566 3_565 ?
S10 Ca3 Mn2 41.97(10) 3_565 3_565 ?
S10 Ca3 Mn2 126.08(12) 5_666 . ?
S10 Ca3 Mn2 41.97(11) 4_556 . ?
S10 Ca3 Mn2 126.08(12) 2_665 . ?
S10 Ca3 Mn2 41.97(11) . . ?
S10 Ca3 Mn2 98.89(13) 6_566 . ?
S10 Ca3 Mn2 98.89(13) 3_565 . ?
Mn2 Ca3 Mn2 120.0 3_565 . ?
S10 Ca3 Mn2 41.97(11) 5_666 2_665 ?
S10 Ca3 Mn2 98.89(13) 4_556 2_665 ?
S10 Ca3 Mn2 41.97(11) 2_665 2_665 ?
S10 Ca3 Mn2 98.89(13) . 2_665 ?
S10 Ca3 Mn2 126.08(12) 6_566 2_665 ?
S10 Ca3 Mn2 126.08(12) 3_565 2_665 ?
Mn2 Ca3 Mn2 120.0 3_565 2_665 ?
Mn2 Ca3 Mn2 120.0 . 2_665 ?
Ga3 S1 Ga3 107.2(3) 3_565 6_565 ?
Ga3 S1 Mn1 115.0(2) 3_565 . ?
Ga3 S1 Mn1 115.0(2) 6_565 . ?
Ga3 S1 Mn4 117.7(2) 3_565 3_565 ?
Ga3 S1 Mn4 117.7(2) 6_565 3_565 ?
Mn1 S1 Mn4 83.0(2) . 3_565 ?
Ga2 S2 Ga2 105.9(3) 4_556 . ?
Ga2 S2 Mn2 87.7(2) 4_556 . ?
Ga2 S2 Mn2 87.7(2) . . ?
Ga2 S2 Mn6 118.8(2) 4_556 3 ?
Ga2 S2 Mn6 118.8(2) . 3 ?
Mn2 S2 Mn6 130.6(4) . 3 ?
Ga1 S3 Ga1 107.3(3) 4_556 . ?
Ga1 S3 Mn3 117.1(2) 4_556 2_655 ?
Ga1 S3 Mn3 117.1(2) . 2_655 ?
Ga1 S3 Mn6 86.9(2) 4_556 3 ?
Ga1 S3 Mn6 86.9(2) . 3 ?
Mn3 S3 Mn6 135.0(4) 2_655 3 ?
Ga3 S4 Ga3 108.1(3) . 4_556 ?
Ga3 S4 Mn3 115.1(2) . . ?
Ga3 S4 Mn3 115.1(2) 4_556 . ?
Ga3 S4 Mn2 118.1(2) . 2_665 ?
Ga3 S4 Mn2 118.1(2) 4_556 2_665 ?
Mn3 S4 Mn2 80.4(3) . 2_665 ?
Ga1 S5 Ga1 105.5(3) 4 . ?
Ga1 S5 Mn4 114.5(2) 4 2_655 ?
Ga1 S5 Mn4 114.5(2) . 2_655 ?
Ga1 S5 Mn5 89.0(2) 4 3 ?
Ga1 S5 Mn5 89.0(2) . 3 ?
Mn4 S5 Mn5 138.6(4) 2_655 3 ?
Ga2 S6 Mn6 110.8(2) . . ?
Ga2 S6 Mn5 111.3(2) . . ?
Mn6 S6 Mn5 94.9(3) . . ?
Ga2 S6 Ca1 99.6(2) . . ?
Mn6 S6 Ca1 87.66(17) . . ?
Mn5 S6 Ca1 145.7(3) . . ?
Ga3 S7 Ga1 111.0(3) . . ?
Ga3 S7 Mn6 130.4(2) . 3 ?
Ga1 S7 Mn6 90.9(2) . 3 ?
Ga3 S7 Mn5 129.2(2) . 3 ?
Ga1 S7 Mn5 93.8(2) . 3 ?
Mn6 S7 Mn5 90.8(2) 3 3 ?
Ga1 S8 Mn3 112.7(3) . . ?
Ga1 S8 Mn4 112.2(3) . . ?
Mn3 S8 Mn4 93.1(2) . . ?
Ga1 S8 Ca2 97.3(2) . . ?
Mn3 S8 Ca2 88.69(17) . . ?
Mn4 S8 Ca2 147.0(3) . . ?
Ga2 S9 Ga2 105.0(3) 4 . ?
Ga2 S9 Mn5 115.8(2) 4 3 ?
Ga2 S9 Mn5 115.8(2) . 3 ?
Ga2 S9 Mn1 90.1(2) 4 . ?
Ga2 S9 Mn1 90.1(2) . . ?
Mn5 S9 Mn1 134.2(4) 3 . ?
Ga3 S10 Mn2 111.8(2) . . ?
Ga3 S10 Mn1 112.4(2) . . ?
Mn2 S10 Mn1 94.3(2) . . ?
Ga3 S10 Ca3 100.1(2) . . ?
Mn2 S10 Ca3 86.90(17) . . ?
Mn1 S10 Ca3 144.2(3) . . ?
Ga2 S11 Mn3 125.5(2) . 3_565 ?
Ga2 S11 Mn4 123.7(2) . 3_565 ?
Mn3 S11 Mn4 89.5(2) 3_565 3_565 ?
Ga2 S11 Mn2 87.1(2) . . ?
Mn3 S11 Mn2 80.9(2) 3_565 . ?
Mn4 S11 Mn2 146.5(3) 3_565 . ?
Ga2 S11 Mn1 89.6(2) . . ?
Mn3 S11 Mn1 141.5(3) 3_565 . ?
Mn4 S11 Mn1 81.6(2) 3_565 . ?
Mn2 S11 Mn1 86.17(18) . . ?

_refine_diff_density_max         2.470
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.245



####################################################################### 
# 
# 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_PMGSS_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2350612'
loop_
_audit_author_name
_audit_author_address
'Kaixuan Li'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga18 Mn18 Pb3 S48'
_chemical_formula_weight         4404.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_H-M_alt        'P -6'
_space_group_name_Hall           'P -6'

_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'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'

_cell_length_a                   16.8215(3)
_cell_length_b                   16.8215(3)
_cell_length_c                   7.4281(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1820.28(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5280
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.49

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.018
_exptl_crystal_F_000             2022
_exptl_transmission_factor_min   0.0355
_exptl_transmission_factor_max   0.0733
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    17.821
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12016
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.422
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             2275
_reflns_number_gt                1498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.965
_reflns_Friedel_fraction_full    0.965

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+15.3693P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00164(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.027(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2275
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.333333 0.666667 1.000000 0.0272(5) Uani 0.440(4) 6 d S T P . .
Pb1A Pb 0.333333 0.666667 0.500000 0.0272(5) Uani 0.560(4) 6 d S T P . .
Pb2 Pb 0.000000 0.000000 1.000000 0.0291(5) Uani 0.444(4) 6 d S T P . .
Pb2A Pb 0.000000 0.000000 0.500000 0.0291(5) Uani 0.556(4) 6 d S T P . .
Pb3 Pb 0.666667 0.333333 0.000000 0.0264(5) Uani 0.444(5) 6 d S T P . .
Pb3A Pb 0.666667 0.333333 0.500000 0.0264(5) Uani 0.556(5) 6 d S T P . .
Ga1 Ga 0.03759(9) 0.22756(10) 0.7501(4) 0.0131(3) Uani 1 1 d . . . . .
Ga2 Ga 0.11480(10) 0.47978(10) 0.7503(4) 0.0139(4) Uani 1 1 d . . . . .
Ga3 Ga 0.44647(9) 0.30890(9) 0.2499(3) 0.0133(3) Uani 1 1 d . . . . .
Mn1 Mn -0.1949(3) 0.0502(3) 1.000000 0.0201(10) Uani 1 2 d S T P . .
Mn2 Mn -0.1947(3) 0.0512(3) 0.500000 0.0192(10) Uani 1 2 d S T P . .
Mn3 Mn 0.2872(3) 0.4170(3) 0.500000 0.0185(9) Uani 1 2 d S T P . .
Mn4 Mn 0.2886(3) 0.4188(3) 1.000000 0.0183(10) Uani 1 2 d S T P . .
Mn5 Mn 0.6255(3) 0.5359(3) 0.500000 0.0208(8) Uani 1 2 d S T P . .
Mn6 Mn 0.6274(3) 0.5361(3) 0.000000 0.0199(8) Uani 1 2 d S T P . .
S1 S -0.0808(2) 0.0831(2) 0.7496(9) 0.0158(7) Uani 1 1 d . . . . .
S2 S 0.1291(5) 0.2574(5) 1.000000 0.0159(17) Uani 1 2 d S T P . .
S3 S 0.1283(5) 0.2556(5) 0.500000 0.0138(16) Uani 1 2 d S T P . .
S4 S -0.0092(2) 0.3335(2) 0.7533(5) 0.0129(7) Uani 1 1 d . . . . .
S5 S 0.0785(6) 0.5370(5) 0.500000 0.0173(17) Uani 1 2 d S T P . .
S6 S 0.0762(6) 0.5362(5) 1.000000 0.0145(16) Uani 1 2 d S T P . .
S7 S 0.2565(2) 0.5018(2) 0.7489(8) 0.0158(7) Uani 1 1 d . . . . .
S8 S 0.3230(2) 0.3292(2) 0.2532(5) 0.0140(7) Uani 1 1 d . . . . .
S9 S 0.4127(5) 0.2144(5) 0.500000 0.0139(15) Uani 1 2 d S T P . .
S10 S 0.4117(5) 0.2144(5) 0.000000 0.0161(15) Uani 1 2 d S T P . .
S11 S 0.5919(2) 0.4223(2) 0.2493(8) 0.0158(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 S7 3.042(5) 4_557 ?
Pb1 S7 3.042(5) 5_667 ?
Pb1 S7 3.042(5) 2_665 ?
Pb1 S7 3.042(5) . ?
Pb1 S7 3.042(5) 6_567 ?
Pb1 S7 3.042(5) 3_565 ?
Pb1A S7 3.032(5) 4_556 ?
Pb1A S7 3.032(5) 2_665 ?
Pb1A S7 3.032(5) 5_666 ?
Pb1A S7 3.032(5) . ?
Pb1A S7 3.032(5) 6_566 ?
Pb1A S7 3.032(5) 3_565 ?
Pb2 S1 3.026(5) 4_557 ?
Pb2 S1 3.026(5) . ?
Pb2 S1 3.026(5) 2 ?
Pb2 S1 3.026(5) 6_557 ?
Pb2 S1 3.026(5) 5_557 ?
Pb2 S1 3.026(5) 3 ?
Pb2A S1 3.023(5) 4_556 ?
Pb2A S1 3.023(5) . ?
Pb2A S1 3.023(5) 5_556 ?
Pb2A S1 3.023(5) 3 ?
Pb2A S1 3.023(5) 2 ?
Pb2A S1 3.023(5) 6_556 ?
Pb3 S11 3.021(4) 3_665 ?
Pb3 S11 3.021(4) 5_655 ?
Pb3 S11 3.021(4) 6_665 ?
Pb3 S11 3.021(4) 2_655 ?
Pb3 S11 3.021(4) 4 ?
Pb3 S11 3.021(4) . ?
Pb3A S11 3.028(4) 6_666 ?
Pb3A S11 3.028(4) 2_655 ?
Pb3A S11 3.028(4) 3_665 ?
Pb3A S11 3.028(4) 5_656 ?
Pb3A S11 3.028(4) 4_556 ?
Pb3A S11 3.028(4) . ?
Ga1 S1 2.243(4) . ?
Ga1 S4 2.280(3) . ?
Ga1 S3 2.299(5) . ?
Ga1 S2 2.301(5) . ?
Ga2 S7 2.221(4) . ?
Ga2 S4 2.297(3) . ?
Ga2 S5 2.312(5) . ?
Ga2 S6 2.319(5) . ?
Ga3 S11 2.227(4) . ?
Ga3 S8 2.268(3) . ?
Ga3 S10 2.320(5) . ?
Ga3 S9 2.323(5) . ?
Mn1 S1 2.528(6) . ?
Mn1 S1 2.528(6) 4_557 ?
Mn1 S2 2.639(9) 2 ?
Mn1 S10 2.653(9) 2_556 ?
Mn1 S8 2.719(5) 5_556 ?
Mn1 S8 2.719(5) 2_556 ?
Mn2 S1 2.524(6) . ?
Mn2 S1 2.524(6) 4_556 ?
Mn2 S3 2.644(8) 2 ?
Mn2 S9 2.656(9) 2 ?
Mn2 S8 2.689(5) 2 ?
Mn2 S8 2.689(5) 5_556 ?
Mn3 S7 2.541(6) . ?
Mn3 S7 2.541(6) 4_556 ?
Mn3 S8 2.607(4) 4_556 ?
Mn3 S8 2.607(4) . ?
Mn3 S5 2.633(8) 2_665 ?
Mn3 S3 2.694(9) . ?
Mn4 S7 2.545(6) . ?
Mn4 S7 2.546(6) 4_557 ?
Mn4 S6 2.614(8) 2_665 ?
Mn4 S8 2.648(4) 4_556 ?
Mn4 S8 2.648(4) 1_556 ?
Mn4 S2 2.699(9) . ?
Mn5 S11 2.522(5) 4_556 ?
Mn5 S11 2.522(5) . ?
Mn5 S4 2.604(4) 2_665 ?
Mn5 S4 2.604(4) 5_666 ?
Mn5 S9 2.639(8) 3_665 ?
Mn5 S5 2.782(9) 2_665 ?
Mn6 S11 2.512(5) . ?
Mn6 S11 2.512(5) 4 ?
Mn6 S4 2.570(4) 5_666 ?
Mn6 S4 2.570(4) 2_664 ?
Mn6 S10 2.623(9) 3_665 ?
Mn6 S6 2.785(9) 2_664 ?

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
S7 Pb1 S7 86.33(14) 4_557 5_667 ?
S7 Pb1 S7 133.47(7) 4_557 2_665 ?
S7 Pb1 S7 75.6(2) 5_667 2_665 ?
S7 Pb1 S7 75.6(2) 4_557 . ?
S7 Pb1 S7 133.47(7) 5_667 . ?
S7 Pb1 S7 86.33(14) 2_665 . ?
S7 Pb1 S7 86.33(14) 4_557 6_567 ?
S7 Pb1 S7 86.33(14) 5_667 6_567 ?
S7 Pb1 S7 133.47(7) 2_665 6_567 ?
S7 Pb1 S7 133.47(7) . 6_567 ?
S7 Pb1 S7 133.47(7) 4_557 3_565 ?
S7 Pb1 S7 133.47(7) 5_667 3_565 ?
S7 Pb1 S7 86.33(14) 2_665 3_565 ?
S7 Pb1 S7 86.33(14) . 3_565 ?
S7 Pb1 S7 75.6(2) 6_567 3_565 ?
S7 Pb1A S7 133.31(7) 4_556 2_665 ?
S7 Pb1A S7 86.69(15) 4_556 5_666 ?
S7 Pb1A S7 75.1(2) 2_665 5_666 ?
S7 Pb1A S7 75.1(2) 4_556 . ?
S7 Pb1A S7 86.69(15) 2_665 . ?
S7 Pb1A S7 133.31(7) 5_666 . ?
S7 Pb1A S7 86.69(15) 4_556 6_566 ?
S7 Pb1A S7 133.31(7) 2_665 6_566 ?
S7 Pb1A S7 86.69(15) 5_666 6_566 ?
S7 Pb1A S7 133.31(7) . 6_566 ?
S7 Pb1A S7 133.31(7) 4_556 3_565 ?
S7 Pb1A S7 86.69(15) 2_665 3_565 ?
S7 Pb1A S7 133.31(7) 5_666 3_565 ?
S7 Pb1A S7 86.69(15) . 3_565 ?
S7 Pb1A S7 75.1(2) 6_566 3_565 ?
S1 Pb2 S1 75.8(2) 4_557 . ?
S1 Pb2 S1 133.54(7) 4_557 2 ?
S1 Pb2 S1 86.19(15) . 2 ?
S1 Pb2 S1 86.19(15) 4_557 6_557 ?
S1 Pb2 S1 133.54(7) . 6_557 ?
S1 Pb2 S1 133.54(7) 2 6_557 ?
S1 Pb2 S1 86.19(15) 4_557 5_557 ?
S1 Pb2 S1 133.54(7) . 5_557 ?
S1 Pb2 S1 75.8(2) 2 5_557 ?
S1 Pb2 S1 86.19(15) 6_557 5_557 ?
S1 Pb2 S1 133.54(7) 4_557 3 ?
S1 Pb2 S1 86.19(15) . 3 ?
S1 Pb2 S1 86.19(15) 2 3 ?
S1 Pb2 S1 75.8(2) 6_557 3 ?
S1 Pb2 S1 133.54(7) 5_557 3 ?
S1 Pb2A S1 75.7(2) 4_556 . ?
S1 Pb2A S1 86.30(15) 4_556 5_556 ?
S1 Pb2A S1 133.49(7) . 5_556 ?
S1 Pb2A S1 133.49(7) 4_556 3 ?
S1 Pb2A S1 86.30(15) . 3 ?
S1 Pb2A S1 133.48(7) 5_556 3 ?
S1 Pb2A S1 133.49(7) 4_556 2 ?
S1 Pb2A S1 86.30(15) . 2 ?
S1 Pb2A S1 75.7(2) 5_556 2 ?
S1 Pb2A S1 86.30(15) 3 2 ?
S1 Pb2A S1 86.30(15) 4_556 6_556 ?
S1 Pb2A S1 133.49(7) . 6_556 ?
S1 Pb2A S1 86.30(15) 5_556 6_556 ?
S1 Pb2A S1 75.7(2) 3 6_556 ?
S1 Pb2A S1 133.48(7) 2 6_556 ?
S11 Pb3 S11 133.46(6) 3_665 5_655 ?
S11 Pb3 S11 75.61(19) 3_665 6_665 ?
S11 Pb3 S11 86.36(14) 5_655 6_665 ?
S11 Pb3 S11 86.36(14) 3_665 2_655 ?
S11 Pb3 S11 75.61(19) 5_655 2_655 ?
S11 Pb3 S11 133.46(6) 6_665 2_655 ?
S11 Pb3 S11 133.46(6) 3_665 4 ?
S11 Pb3 S11 86.36(14) 5_655 4 ?
S11 Pb3 S11 86.36(14) 6_665 4 ?
S11 Pb3 S11 133.46(6) 2_655 4 ?
S11 Pb3 S11 86.36(14) 3_665 . ?
S11 Pb3 S11 133.46(6) 5_655 . ?
S11 Pb3 S11 133.46(6) 6_665 . ?
S11 Pb3 S11 86.36(14) 2_655 . ?
S11 Pb3 S11 75.61(19) 4 . ?
S11 Pb3A S11 133.56(6) 6_666 2_655 ?
S11 Pb3A S11 75.91(19) 6_666 3_665 ?
S11 Pb3A S11 86.14(14) 2_655 3_665 ?
S11 Pb3A S11 86.14(14) 6_666 5_656 ?
S11 Pb3A S11 75.91(19) 2_655 5_656 ?
S11 Pb3A S11 133.56(6) 3_665 5_656 ?
S11 Pb3A S11 86.14(14) 6_666 4_556 ?
S11 Pb3A S11 133.56(6) 2_655 4_556 ?
S11 Pb3A S11 133.56(6) 3_665 4_556 ?
S11 Pb3A S11 86.14(14) 5_656 4_556 ?
S11 Pb3A S11 133.56(6) 6_666 . ?
S11 Pb3A S11 86.14(14) 2_655 . ?
S11 Pb3A S11 86.14(14) 3_665 . ?
S11 Pb3A S11 133.56(6) 5_656 . ?
S11 Pb3A S11 75.91(19) 4_556 . ?
S1 Ga1 S4 112.36(13) . . ?
S1 Ga1 S3 111.1(3) . . ?
S4 Ga1 S3 107.5(2) . . ?
S1 Ga1 S2 111.8(3) . . ?
S4 Ga1 S2 106.0(2) . . ?
S3 Ga1 S2 107.70(14) . . ?
S7 Ga2 S4 120.19(13) . . ?
S7 Ga2 S5 114.3(3) . . ?
S4 Ga2 S5 99.6(2) . . ?
S7 Ga2 S6 115.6(2) . . ?
S4 Ga2 S6 98.1(2) . . ?
S5 Ga2 S6 106.66(15) . . ?
S11 Ga3 S8 124.62(13) . . ?
S11 Ga3 S10 112.2(2) . . ?
S8 Ga3 S10 100.1(2) . . ?
S11 Ga3 S9 112.0(2) . . ?
S8 Ga3 S9 99.5(2) . . ?
S10 Ga3 S9 106.23(14) . . ?
S1 Mn1 S1 94.7(3) . 4_557 ?
S1 Mn1 S2 94.34(19) . 2 ?
S1 Mn1 S2 94.34(19) 4_557 2 ?
S1 Mn1 S10 103.33(18) . 2_556 ?
S1 Mn1 S10 103.33(18) 4_557 2_556 ?
S2 Mn1 S10 153.7(3) 2 2_556 ?
S1 Mn1 S8 88.57(13) . 5_556 ?
S1 Mn1 S8 173.0(2) 4_557 5_556 ?
S2 Mn1 S8 79.29(16) 2 5_556 ?
S10 Mn1 S8 81.79(18) 2_556 5_556 ?
S1 Mn1 S8 173.0(2) . 2_556 ?
S1 Mn1 S8 88.58(13) 4_557 2_556 ?
S2 Mn1 S8 79.29(16) 2 2_556 ?
S10 Mn1 S8 81.79(18) 2_556 2_556 ?
S8 Mn1 S8 87.50(19) 5_556 2_556 ?
S1 Mn2 S1 94.6(3) . 4_556 ?
S1 Mn2 S3 93.63(19) . 2 ?
S1 Mn2 S3 93.63(19) 4_556 2 ?
S1 Mn2 S9 103.74(18) . 2 ?
S1 Mn2 S9 103.74(18) 4_556 2 ?
S3 Mn2 S9 154.2(3) 2 2 ?
S1 Mn2 S8 172.1(2) . 2 ?
S1 Mn2 S8 89.33(14) 4_556 2 ?
S3 Mn2 S8 79.22(16) 2 2 ?
S9 Mn2 S8 81.95(17) 2 2 ?
S1 Mn2 S8 89.33(14) . 5_556 ?
S1 Mn2 S8 172.1(2) 4_556 5_556 ?
S3 Mn2 S8 79.22(16) 2 5_556 ?
S9 Mn2 S8 81.95(17) 2 5_556 ?
S8 Mn2 S8 85.98(19) 2 5_556 ?
S7 Mn3 S7 93.4(3) . 4_556 ?
S7 Mn3 S8 88.61(13) . 4_556 ?
S7 Mn3 S8 177.78(19) 4_556 4_556 ?
S7 Mn3 S8 177.78(19) . . ?
S7 Mn3 S8 88.61(13) 4_556 . ?
S8 Mn3 S8 89.40(19) 4_556 . ?
S7 Mn3 S5 90.95(19) . 2_665 ?
S7 Mn3 S5 90.95(19) 4_556 2_665 ?
S8 Mn3 S5 88.0(2) 4_556 2_665 ?
S8 Mn3 S5 88.0(2) . 2_665 ?
S7 Mn3 S3 100.83(17) . . ?
S7 Mn3 S3 100.83(17) 4_556 . ?
S8 Mn3 S3 79.78(18) 4_556 . ?
S8 Mn3 S3 79.77(18) . . ?
S5 Mn3 S3 162.7(3) 2_665 . ?
S7 Mn4 S7 94.2(3) . 4_557 ?
S7 Mn4 S6 92.16(19) . 2_665 ?
S7 Mn4 S6 92.16(19) 4_557 2_665 ?
S7 Mn4 S8 87.63(13) . 4_556 ?
S7 Mn4 S8 178.13(18) 4_557 4_556 ?
S6 Mn4 S8 87.85(19) 2_665 4_556 ?
S7 Mn4 S8 178.13(18) . 1_556 ?
S7 Mn4 S8 87.63(13) 4_557 1_556 ?
S6 Mn4 S8 87.85(19) 2_665 1_556 ?
S8 Mn4 S8 90.50(19) 4_556 1_556 ?
S7 Mn4 S2 100.07(17) . . ?
S7 Mn4 S2 100.07(17) 4_557 . ?
S6 Mn4 S2 161.9(3) 2_665 . ?
S8 Mn4 S2 79.49(18) 4_556 . ?
S8 Mn4 S2 79.49(18) 1_556 . ?
S11 Mn5 S11 95.2(2) 4_556 . ?
S11 Mn5 S4 86.10(13) 4_556 2_665 ?
S11 Mn5 S4 177.8(2) . 2_665 ?
S11 Mn5 S4 177.8(2) 4_556 5_666 ?
S11 Mn5 S4 86.10(13) . 5_666 ?
S4 Mn5 S4 92.56(19) 2_665 5_666 ?
S11 Mn5 S9 92.15(17) 4_556 3_665 ?
S11 Mn5 S9 92.15(17) . 3_665 ?
S4 Mn5 S9 85.96(16) 2_665 3_665 ?
S4 Mn5 S9 85.96(16) 5_666 3_665 ?
S11 Mn5 S5 100.02(17) 4_556 2_665 ?
S11 Mn5 S5 100.02(17) . 2_665 ?
S4 Mn5 S5 81.54(16) 2_665 2_665 ?
S4 Mn5 S5 81.54(16) 5_666 2_665 ?
S9 Mn5 S5 161.9(3) 3_665 2_665 ?
S11 Mn6 S11 95.0(2) . 4 ?
S11 Mn6 S4 87.02(13) . 5_666 ?
S11 Mn6 S4 177.90(19) 4 5_666 ?
S11 Mn6 S4 177.90(19) . 2_664 ?
S11 Mn6 S4 87.02(13) 4 2_664 ?
S4 Mn6 S4 90.94(19) 5_666 2_664 ?
S11 Mn6 S10 93.09(17) . 3_665 ?
S11 Mn6 S10 93.09(17) 4 3_665 ?
S4 Mn6 S10 86.28(17) 5_666 3_665 ?
S4 Mn6 S10 86.28(17) 2_664 3_665 ?
S11 Mn6 S6 99.07(17) . 2_664 ?
S11 Mn6 S6 99.07(17) 4 2_664 ?
S4 Mn6 S6 81.10(16) 5_666 2_664 ?
S4 Mn6 S6 81.10(16) 2_664 2_664 ?
S10 Mn6 S6 161.9(3) 3_665 2_664 ?
Ga1 S1 Mn2 113.5(2) . . ?
Ga1 S1 Mn1 113.7(2) . . ?
Mn2 S1 Mn1 94.66(13) . . ?
Ga1 S1 Pb2A 98.11(16) . . ?
Mn2 S1 Pb2A 85.4(2) . . ?
Mn1 S1 Pb2A 144.89(18) . . ?
Ga1 S1 Pb2 98.00(16) . . ?
Mn2 S1 Pb2 145.28(18) . . ?
Mn1 S1 Pb2 85.1(2) . . ?
Pb2A S1 Pb2 75.76(8) . . ?
Ga1 S2 Ga1 107.5(3) . 4_557 ?
Ga1 S2 Mn1 117.4(2) . 3 ?
Ga1 S2 Mn1 117.4(2) 4_557 3 ?
Ga1 S2 Mn4 116.1(2) . . ?
Ga1 S2 Mn4 116.1(2) 4_557 . ?
Mn1 S2 Mn4 80.8(2) 3 . ?
Ga1 S3 Ga1 107.8(3) 4_556 . ?
Ga1 S3 Mn2 118.0(2) 4_556 3 ?
Ga1 S3 Mn2 118.0(2) . 3 ?
Ga1 S3 Mn3 115.4(2) 4_556 . ?
Ga1 S3 Mn3 115.4(2) . . ?
Mn2 S3 Mn3 80.4(2) 3 . ?
Ga1 S4 Ga2 110.72(13) . . ?
Ga1 S4 Mn6 130.34(18) . 3_566 ?
Ga2 S4 Mn6 92.80(15) . 3_566 ?
Ga1 S4 Mn5 128.87(18) . 3_565 ?
Ga2 S4 Mn5 91.32(15) . 3_565 ?
Mn6 S4 Mn5 91.75(12) 3_566 3_565 ?
Ga2 S5 Ga2 107.1(3) 4_556 . ?
Ga2 S5 Mn3 117.5(2) 4_556 3_565 ?
Ga2 S5 Mn3 117.5(2) . 3_565 ?
Ga2 S5 Mn5 86.6(2) 4_556 3_565 ?
Ga2 S5 Mn5 86.6(2) . 3_565 ?
Mn3 S5 Mn5 134.8(3) 3_565 3_565 ?
Ga2 S6 Ga2 106.3(3) 4_557 . ?
Ga2 S6 Mn4 116.8(2) 4_557 3_565 ?
Ga2 S6 Mn4 116.8(2) . 3_565 ?
Ga2 S6 Mn6 87.0(2) 4_557 3_566 ?
Ga2 S6 Mn6 87.0(2) . 3_566 ?
Mn4 S6 Mn6 136.3(3) 3_565 3_566 ?
Ga2 S7 Mn3 114.3(2) . . ?
Ga2 S7 Mn4 114.2(2) . . ?
Mn3 S7 Mn4 93.80(13) . . ?
Ga2 S7 Pb1A 94.98(14) . . ?
Mn3 S7 Pb1A 87.49(18) . . ?
Mn4 S7 Pb1A 146.96(17) . . ?
Ga2 S7 Pb1 94.64(14) . . ?
Mn3 S7 Pb1 147.64(17) . . ?
Mn4 S7 Pb1 86.61(18) . . ?
Pb1A S7 Pb1 75.39(8) . . ?
Ga3 S8 Mn3 125.54(17) . . ?
Ga3 S8 Mn4 123.72(17) . 1_554 ?
Mn3 S8 Mn4 89.95(11) . 1_554 ?
Ga3 S8 Mn2 88.46(15) . 3 ?
Mn3 S8 Mn2 81.18(15) . 3 ?
Mn4 S8 Mn2 144.35(16) 1_554 3 ?
Ga3 S8 Mn1 87.96(15) . 3_554 ?
Mn3 S8 Mn1 143.65(16) . 3_554 ?
Mn4 S8 Mn1 80.22(15) 1_554 3_554 ?
Mn2 S8 Mn1 86.74(11) 3 3_554 ?
Ga3 S9 Ga3 106.2(3) . 4_556 ?
Ga3 S9 Mn5 118.61(19) . 2_655 ?
Ga3 S9 Mn5 118.61(19) 4_556 2_655 ?
Ga3 S9 Mn2 88.1(2) . 3 ?
Ga3 S9 Mn2 88.1(2) 4_556 3 ?
Mn5 S9 Mn2 130.2(3) 2_655 3 ?
Ga3 S10 Ga3 106.3(3) . 4 ?
Ga3 S10 Mn6 118.1(2) . 2_655 ?
Ga3 S10 Mn6 118.1(2) 4 2_655 ?
Ga3 S10 Mn1 88.5(2) . 3_554 ?
Ga3 S10 Mn1 88.5(2) 4 3_554 ?
Mn6 S10 Mn1 130.7(3) 2_655 3_554 ?
Ga3 S11 Mn6 113.2(2) . . ?
Ga3 S11 Mn5 112.4(2) . . ?
Mn6 S11 Mn5 95.10(13) . . ?
Ga3 S11 Pb3 97.36(15) . . ?
Mn6 S11 Pb3 85.79(17) . . ?
Mn5 S11 Pb3 146.81(17) . . ?
Ga3 S11 Pb3A 97.21(15) . . ?
Mn6 S11 Pb3A 146.22(17) . . ?
Mn5 S11 Pb3A 85.95(17) . . ?
Pb3 S11 Pb3A 75.76(8) . . ?

_refine_diff_density_max         2.023
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.155



####################################################################### 
# 
# 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_sr22_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2350613'
loop_
_audit_author_name
_audit_author_address
'Kaixuan Li'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga18 Mn18 S48 Sr3'
_chemical_formula_weight         4045.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_H-M_alt        'P -6'
_space_group_name_Hall           'P -6'

_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'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'

_cell_length_a                   16.8606(5)
_cell_length_b                   16.8606(5)
_cell_length_c                   7.4237(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1827.67(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5537
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      34.46

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.676
_exptl_crystal_F_000             1890
_exptl_transmission_factor_min   0.4739
_exptl_transmission_factor_max   0.7469
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    13.038
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10981
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2322
_reflns_number_gt                1929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+0.6415P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 856 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2322
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.666667 0.333333 1.000000 0.0217(9) Uani 1 6 d S T P . .
Sr2 Sr 0.000000 0.000000 1.000000 0.0235(9) Uani 1 6 d S T P . .
Sr3 Sr 0.333333 0.666667 1.000000 0.0196(9) Uani 1 6 d S T P . .
Ga1 Ga 0.55358(11) 0.69023(10) 0.7475(2) 0.0101(3) Uani 1 1 d . . . . .
Ga2 Ga 0.22707(12) 0.19031(12) 0.7485(2) 0.0105(4) Uani 1 1 d . . . . .
Ga3 Ga 0.47942(11) 0.36431(12) 0.7467(2) 0.0106(4) Uani 1 1 d . . . . .
Mn1 Mn 0.3797(2) 0.4647(2) 1.000000 0.0158(7) Uani 1 2 d S T P . .
Mn2 Mn 0.3698(2) 0.4650(2) 0.500000 0.0151(6) Uani 1 2 d S T P . .
Mn3 Mn 0.4134(2) 0.1298(2) 1.000000 0.0148(7) Uani 1 2 d S T P . .
Mn4 Mn 0.0561(2) 0.2501(2) 1.000000 0.0145(8) Uani 1 2 d S T P . .
Mn5 Mn 0.4220(2) 0.1312(2) 0.500000 0.0134(7) Uani 1 2 d S T P . .
Mn6 Mn 0.0475(2) 0.2412(2) 0.500000 0.0135(7) Uani 1 2 d S T P . .
S1 S 0.6774(3) 0.6709(2) 0.7505(7) 0.0109(9) Uani 1 1 d . . . . .
S2 S 0.3336(2) 0.3427(2) 0.7505(7) 0.0095(8) Uani 1 1 d . . . . .
S3 S 0.5345(4) 0.4602(3) 0.500000 0.0114(12) Uani 1 2 d S T P . .
S4 S 0.5390(4) 0.4570(4) 1.000000 0.0119(12) Uani 1 2 d S T P . .
S5 S 0.4086(3) 0.5775(3) 0.7510(5) 0.0116(8) Uani 1 1 d . . . . .
S6 S 0.5012(3) 0.2449(3) 0.7521(5) 0.0118(8) Uani 1 1 d . . . . .
S7 S 0.2508(4) 0.1245(4) 1.000000 0.0112(11) Uani 1 2 d S T P . .
S8 S 0.2599(4) 0.1306(4) 0.500000 0.0113(12) Uani 1 2 d S T P . .
S9 S 0.5827(4) 0.7837(4) 1.000000 0.0110(11) Uani 1 2 d S T P . .
S10 S 0.5909(4) 0.7865(4) 0.500000 0.0111(11) Uani 1 2 d S T P . .
S11 S 0.0835(3) 0.1645(3) 0.7517(4) 0.0119(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 S6 3.039(4) 5_657 ?
Sr1 S6 3.039(4) 2_655 ?
Sr1 S6 3.039(4) . ?
Sr1 S6 3.039(4) 6_667 ?
Sr1 S6 3.039(4) 4_557 ?
Sr1 S6 3.039(4) 3_665 ?
Sr1 S4 3.669(6) 2_655 ?
Sr1 S4 3.669(6) 3_665 ?
Sr1 S4 3.669(6) . ?
Sr1 Mn3 3.918(3) . ?
Sr1 Mn3 3.919(3) 2_655 ?
Sr1 Mn3 3.919(3) 3_665 ?
Sr2 S11 3.028(4) . ?
Sr2 S11 3.028(4) 4_557 ?
Sr2 S11 3.028(4) 2 ?
Sr2 S11 3.028(4) 6_557 ?
Sr2 S11 3.028(4) 3 ?
Sr2 S11 3.028(4) 5_557 ?
Sr2 S7 3.662(5) . ?
Sr2 S7 3.662(5) 3 ?
Sr2 S7 3.662(5) 2 ?
Sr2 Mn4 3.832(3) 2 ?
Sr2 Mn4 3.832(3) 3 ?
Sr2 Mn4 3.832(3) . ?
Sr3 S5 3.032(4) . ?
Sr3 S5 3.032(4) 3_565 ?
Sr3 S5 3.032(4) 5_667 ?
Sr3 S5 3.032(4) 6_567 ?
Sr3 S5 3.032(4) 2_665 ?
Sr3 S5 3.032(4) 4_557 ?
Sr3 S9 3.644(5) . ?
Sr3 S9 3.644(5) 2_665 ?
Sr3 S9 3.644(5) 3_565 ?
Sr3 Mn1 3.856(3) 3_565 ?
Sr3 Mn1 3.856(3) 2_665 ?
Sr3 Mn1 3.856(3) . ?
Ga1 S5 2.224(4) . ?
Ga1 S1 2.269(4) . ?
Ga1 S10 2.321(4) . ?
Ga1 S9 2.338(3) . ?
Ga2 S11 2.235(4) . ?
Ga2 S2 2.284(4) . ?
Ga2 S8 2.298(3) . ?
Ga2 S7 2.306(3) . ?
Ga3 S6 2.219(4) . ?
Ga3 S2 2.299(3) . ?
Ga3 S3 2.308(4) . ?
Ga3 S4 2.327(4) . ?
Mn1 S5 2.518(5) 4_557 ?
Mn1 S5 2.518(5) . ?
Mn1 S2 2.582(5) 4_557 ?
Mn1 S2 2.582(5) . ?
Mn1 S9 2.703(6) 3_565 ?
Mn1 S4 2.755(7) . ?
Mn2 S5 2.501(4) 4_556 ?
Mn2 S5 2.501(4) . ?
Mn2 S10 2.598(6) 3_565 ?
Mn2 S2 2.611(5) . ?
Mn2 S2 2.611(5) 4_556 ?
Mn2 S3 2.818(7) . ?
Mn3 S6 2.544(4) 4_557 ?
Mn3 S6 2.544(4) . ?
Mn3 S1 2.611(5) 2_655 ?
Mn3 S1 2.611(5) 5_657 ?
Mn3 S4 2.679(6) 2_655 ?
Mn3 S7 2.699(6) . ?
Mn4 S11 2.522(4) . ?
Mn4 S11 2.522(4) 4_557 ?
Mn4 S9 2.651(6) 3_565 ?
Mn4 S7 2.697(6) 2 ?
Mn4 S1 2.707(5) 6_567 ?
Mn4 S1 2.707(5) 3_565 ?
Mn5 S6 2.531(4) 4_556 ?
Mn5 S6 2.531(4) . ?
Mn5 S3 2.602(6) 2_655 ?
Mn5 S1 2.653(5) 5_656 ?
Mn5 S1 2.653(5) 2_655 ?
Mn5 S8 2.728(6) . ?
Mn6 S11 2.514(4) . ?
Mn6 S11 2.514(4) 4_556 ?
Mn6 S8 2.628(6) 2 ?
Mn6 S10 2.680(6) 3_565 ?
Mn6 S1 2.723(5) 3_565 ?
Mn6 S1 2.723(5) 6_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S6 Sr1 S6 74.55(14) 5_657 2_655 ?
S6 Sr1 S6 133.11(5) 5_657 . ?
S6 Sr1 S6 87.12(10) 2_655 . ?
S6 Sr1 S6 87.12(10) 5_657 6_667 ?
S6 Sr1 S6 133.11(5) 2_655 6_667 ?
S6 Sr1 S6 133.11(5) . 6_667 ?
S6 Sr1 S6 87.12(10) 5_657 4_557 ?
S6 Sr1 S6 133.11(5) 2_655 4_557 ?
S6 Sr1 S6 74.55(14) . 4_557 ?
S6 Sr1 S6 87.12(10) 6_667 4_557 ?
S6 Sr1 S6 133.11(5) 5_657 3_665 ?
S6 Sr1 S6 87.12(10) 2_655 3_665 ?
S6 Sr1 S6 87.12(10) . 3_665 ?
S6 Sr1 S6 74.55(14) 6_667 3_665 ?
S6 Sr1 S6 133.11(5) 4_557 3_665 ?
S6 Sr1 S4 67.87(9) 5_657 2_655 ?
S6 Sr1 S4 67.87(9) 2_655 2_655 ?
S6 Sr1 S4 65.26(9) . 2_655 ?
S6 Sr1 S4 142.69(7) 6_667 2_655 ?
S6 Sr1 S4 65.26(9) 4_557 2_655 ?
S6 Sr1 S4 142.69(7) 3_665 2_655 ?
S6 Sr1 S4 65.26(9) 5_657 3_665 ?
S6 Sr1 S4 65.26(10) 2_655 3_665 ?
S6 Sr1 S4 142.69(7) . 3_665 ?
S6 Sr1 S4 67.86(9) 6_667 3_665 ?
S6 Sr1 S4 142.69(7) 4_557 3_665 ?
S6 Sr1 S4 67.86(9) 3_665 3_665 ?
S4 Sr1 S4 120.0 2_655 3_665 ?
S6 Sr1 S4 142.69(7) 5_657 . ?
S6 Sr1 S4 142.69(7) 2_655 . ?
S6 Sr1 S4 67.86(9) . . ?
S6 Sr1 S4 65.26(9) 6_667 . ?
S6 Sr1 S4 67.86(9) 4_557 . ?
S6 Sr1 S4 65.26(9) 3_665 . ?
S4 Sr1 S4 119.999(1) 2_655 . ?
S4 Sr1 S4 119.999(1) 3_665 . ?
S6 Sr1 Mn3 100.26(8) 5_657 . ?
S6 Sr1 Mn3 100.26(8) 2_655 . ?
S6 Sr1 Mn3 40.48(7) . . ?
S6 Sr1 Mn3 125.63(8) 6_667 . ?
S6 Sr1 Mn3 40.48(7) 4_557 . ?
S6 Sr1 Mn3 125.63(8) 3_665 . ?
S4 Sr1 Mn3 41.19(9) 2_655 . ?
S4 Sr1 Mn3 161.19(9) 3_665 . ?
S4 Sr1 Mn3 78.81(9) . . ?
S6 Sr1 Mn3 40.48(7) 5_657 2_655 ?
S6 Sr1 Mn3 40.48(7) 2_655 2_655 ?
S6 Sr1 Mn3 125.63(8) . 2_655 ?
S6 Sr1 Mn3 100.26(8) 6_667 2_655 ?
S6 Sr1 Mn3 125.63(8) 4_557 2_655 ?
S6 Sr1 Mn3 100.26(8) 3_665 2_655 ?
S4 Sr1 Mn3 78.81(9) 2_655 2_655 ?
S4 Sr1 Mn3 41.19(9) 3_665 2_655 ?
S4 Sr1 Mn3 161.19(9) . 2_655 ?
Mn3 Sr1 Mn3 120.0 . 2_655 ?
S6 Sr1 Mn3 125.63(8) 5_657 3_665 ?
S6 Sr1 Mn3 125.63(8) 2_655 3_665 ?
S6 Sr1 Mn3 100.26(8) . 3_665 ?
S6 Sr1 Mn3 40.48(7) 6_667 3_665 ?
S6 Sr1 Mn3 100.26(8) 4_557 3_665 ?
S6 Sr1 Mn3 40.48(7) 3_665 3_665 ?
S4 Sr1 Mn3 161.19(9) 2_655 3_665 ?
S4 Sr1 Mn3 78.81(9) 3_665 3_665 ?
S4 Sr1 Mn3 41.19(9) . 3_665 ?
Mn3 Sr1 Mn3 120.0 . 3_665 ?
Mn3 Sr1 Mn3 120.0 2_655 3_665 ?
S11 Sr2 S11 75.00(14) . 4_557 ?
S11 Sr2 S11 86.80(10) . 2 ?
S11 Sr2 S11 133.26(5) 4_557 2 ?
S11 Sr2 S11 133.26(5) . 6_557 ?
S11 Sr2 S11 86.80(10) 4_557 6_557 ?
S11 Sr2 S11 133.26(5) 2 6_557 ?
S11 Sr2 S11 86.80(10) . 3 ?
S11 Sr2 S11 133.26(5) 4_557 3 ?
S11 Sr2 S11 86.80(10) 2 3 ?
S11 Sr2 S11 75.00(14) 6_557 3 ?
S11 Sr2 S11 133.26(5) . 5_557 ?
S11 Sr2 S11 86.80(10) 4_557 5_557 ?
S11 Sr2 S11 75.00(14) 2 5_557 ?
S11 Sr2 S11 86.80(10) 6_557 5_557 ?
S11 Sr2 S11 133.26(5) 3 5_557 ?
S11 Sr2 S7 66.42(10) . . ?
S11 Sr2 S7 66.42(10) 4_557 . ?
S11 Sr2 S7 142.50(7) 2 . ?
S11 Sr2 S7 66.84(10) 6_557 . ?
S11 Sr2 S7 66.84(10) 3 . ?
S11 Sr2 S7 142.50(7) 5_557 . ?
S11 Sr2 S7 142.50(7) . 3 ?
S11 Sr2 S7 142.50(7) 4_557 3 ?
S11 Sr2 S7 66.84(10) 2 3 ?
S11 Sr2 S7 66.42(10) 6_557 3 ?
S11 Sr2 S7 66.42(10) 3 3 ?
S11 Sr2 S7 66.84(10) 5_557 3 ?
S7 Sr2 S7 120.0 . 3 ?
S11 Sr2 S7 66.84(10) . 2 ?
S11 Sr2 S7 66.84(10) 4_557 2 ?
S11 Sr2 S7 66.42(10) 2 2 ?
S11 Sr2 S7 142.50(7) 6_557 2 ?
S11 Sr2 S7 142.50(7) 3 2 ?
S11 Sr2 S7 66.42(10) 5_557 2 ?
S7 Sr2 S7 120.000(1) . 2 ?
S7 Sr2 S7 120.000(1) 3 2 ?
S11 Sr2 Mn4 126.25(8) . 2 ?
S11 Sr2 Mn4 126.25(8) 4_557 2 ?
S11 Sr2 Mn4 41.08(7) 2 2 ?
S11 Sr2 Mn4 99.35(9) 6_557 2 ?
S11 Sr2 Mn4 99.35(9) 3 2 ?
S11 Sr2 Mn4 41.08(7) 5_557 2 ?
S7 Sr2 Mn4 162.10(10) . 2 ?
S7 Sr2 Mn4 42.10(10) 3 2 ?
S7 Sr2 Mn4 77.90(10) 2 2 ?
S11 Sr2 Mn4 99.35(9) . 3 ?
S11 Sr2 Mn4 99.35(9) 4_557 3 ?
S11 Sr2 Mn4 126.25(8) 2 3 ?
S11 Sr2 Mn4 41.08(7) 6_557 3 ?
S11 Sr2 Mn4 41.08(7) 3 3 ?
S11 Sr2 Mn4 126.25(8) 5_557 3 ?
S7 Sr2 Mn4 42.10(10) . 3 ?
S7 Sr2 Mn4 77.90(10) 3 3 ?
S7 Sr2 Mn4 162.10(10) 2 3 ?
Mn4 Sr2 Mn4 120.0 2 3 ?
S11 Sr2 Mn4 41.08(7) . . ?
S11 Sr2 Mn4 41.08(7) 4_557 . ?
S11 Sr2 Mn4 99.35(9) 2 . ?
S11 Sr2 Mn4 126.25(8) 6_557 . ?
S11 Sr2 Mn4 126.25(8) 3 . ?
S11 Sr2 Mn4 99.35(9) 5_557 . ?
S7 Sr2 Mn4 77.90(10) . . ?
S7 Sr2 Mn4 162.10(10) 3 . ?
S7 Sr2 Mn4 42.10(10) 2 . ?
Mn4 Sr2 Mn4 120.0 2 . ?
Mn4 Sr2 Mn4 120.0 3 . ?
S5 Sr3 S5 86.72(11) . 3_565 ?
S5 Sr3 S5 133.29(5) . 5_667 ?
S5 Sr3 S5 133.29(5) 3_565 5_667 ?
S5 Sr3 S5 133.29(5) . 6_567 ?
S5 Sr3 S5 75.11(15) 3_565 6_567 ?
S5 Sr3 S5 86.72(11) 5_667 6_567 ?
S5 Sr3 S5 86.72(11) . 2_665 ?
S5 Sr3 S5 86.72(11) 3_565 2_665 ?
S5 Sr3 S5 75.11(15) 5_667 2_665 ?
S5 Sr3 S5 133.29(5) 6_567 2_665 ?
S5 Sr3 S5 75.11(15) . 4_557 ?
S5 Sr3 S5 133.29(5) 3_565 4_557 ?
S5 Sr3 S5 86.72(11) 5_667 4_557 ?
S5 Sr3 S5 86.72(11) 6_567 4_557 ?
S5 Sr3 S5 133.29(5) 2_665 4_557 ?
S5 Sr3 S9 67.24(10) . . ?
S5 Sr3 S9 142.44(7) 3_565 . ?
S5 Sr3 S9 66.06(10) 5_667 . ?
S5 Sr3 S9 142.44(7) 6_567 . ?
S5 Sr3 S9 66.06(10) 2_665 . ?
S5 Sr3 S9 67.24(10) 4_557 . ?
S5 Sr3 S9 142.44(7) . 2_665 ?
S5 Sr3 S9 66.06(10) 3_565 2_665 ?
S5 Sr3 S9 67.24(10) 5_667 2_665 ?
S5 Sr3 S9 66.06(10) 6_567 2_665 ?
S5 Sr3 S9 67.24(10) 2_665 2_665 ?
S5 Sr3 S9 142.44(7) 4_557 2_665 ?
S9 Sr3 S9 120.000(1) . 2_665 ?
S5 Sr3 S9 66.06(10) . 3_565 ?
S5 Sr3 S9 67.24(10) 3_565 3_565 ?
S5 Sr3 S9 142.44(7) 5_667 3_565 ?
S5 Sr3 S9 67.24(10) 6_567 3_565 ?
S5 Sr3 S9 142.44(7) 2_665 3_565 ?
S5 Sr3 S9 66.06(10) 4_557 3_565 ?
S9 Sr3 S9 120.0 . 3_565 ?
S9 Sr3 S9 120.0 2_665 3_565 ?
S5 Sr3 Mn1 125.49(8) . 3_565 ?
S5 Sr3 Mn1 40.73(8) 3_565 3_565 ?
S5 Sr3 Mn1 100.21(8) 5_667 3_565 ?
S5 Sr3 Mn1 40.73(8) 6_567 3_565 ?
S5 Sr3 Mn1 100.21(8) 2_665 3_565 ?
S5 Sr3 Mn1 125.49(8) 4_557 3_565 ?
S9 Sr3 Mn1 162.13(9) . 3_565 ?
S9 Sr3 Mn1 42.13(9) 2_665 3_565 ?
S9 Sr3 Mn1 77.87(9) 3_565 3_565 ?
S5 Sr3 Mn1 100.21(8) . 2_665 ?
S5 Sr3 Mn1 125.49(8) 3_565 2_665 ?
S5 Sr3 Mn1 40.73(8) 5_667 2_665 ?
S5 Sr3 Mn1 125.49(8) 6_567 2_665 ?
S5 Sr3 Mn1 40.73(8) 2_665 2_665 ?
S5 Sr3 Mn1 100.21(8) 4_557 2_665 ?
S9 Sr3 Mn1 42.13(9) . 2_665 ?
S9 Sr3 Mn1 77.87(9) 2_665 2_665 ?
S9 Sr3 Mn1 162.13(9) 3_565 2_665 ?
Mn1 Sr3 Mn1 120.0 3_565 2_665 ?
S5 Sr3 Mn1 40.73(8) . . ?
S5 Sr3 Mn1 100.21(8) 3_565 . ?
S5 Sr3 Mn1 125.49(8) 5_667 . ?
S5 Sr3 Mn1 100.21(8) 6_567 . ?
S5 Sr3 Mn1 125.49(8) 2_665 . ?
S5 Sr3 Mn1 40.73(8) 4_557 . ?
S9 Sr3 Mn1 77.87(9) . . ?
S9 Sr3 Mn1 162.13(9) 2_665 . ?
S9 Sr3 Mn1 42.13(9) 3_565 . ?
Mn1 Sr3 Mn1 120.000(1) 3_565 . ?
Mn1 Sr3 Mn1 120.000(1) 2_665 . ?
S5 Ga1 S1 125.08(16) . . ?
S5 Ga1 S10 113.89(18) . . ?
S1 Ga1 S10 99.3(2) . . ?
S5 Ga1 S9 109.74(18) . . ?
S1 Ga1 S9 101.00(19) . . ?
S10 Ga1 S9 105.72(17) . . ?
S11 Ga2 S2 112.62(14) . . ?
S11 Ga2 S8 113.44(17) . . ?
S2 Ga2 S8 105.79(18) . . ?
S11 Ga2 S7 109.23(17) . . ?
S2 Ga2 S7 107.96(19) . . ?
S8 Ga2 S7 107.53(17) . . ?
S6 Ga3 S2 120.35(15) . . ?
S6 Ga3 S3 117.26(17) . . ?
S2 Ga3 S3 98.31(19) . . ?
S6 Ga3 S4 112.49(17) . . ?
S2 Ga3 S4 99.51(19) . . ?
S3 Ga3 S4 106.47(17) . . ?
S5 Mn1 S5 94.4(2) 4_557 . ?
S5 Mn1 S2 86.69(13) 4_557 4_557 ?
S5 Mn1 S2 174.52(19) . 4_557 ?
S5 Mn1 S2 174.52(19) 4_557 . ?
S5 Mn1 S2 86.69(13) . . ?
S2 Mn1 S2 91.7(2) 4_557 . ?
S5 Mn1 S9 89.41(15) 4_557 3_565 ?
S5 Mn1 S9 89.41(15) . 3_565 ?
S2 Mn1 S9 85.24(14) 4_557 3_565 ?
S2 Mn1 S9 85.24(14) . 3_565 ?
S5 Mn1 S4 102.17(15) 4_557 . ?
S5 Mn1 S4 102.17(15) . . ?
S2 Mn1 S4 82.80(13) 4_557 . ?
S2 Mn1 S4 82.80(13) . . ?
S9 Mn1 S4 162.8(2) 3_565 . ?
S5 Mn1 Sr3 51.79(11) 4_557 . ?
S5 Mn1 Sr3 51.79(11) . . ?
S2 Mn1 Sr3 126.17(11) 4_557 . ?
S2 Mn1 Sr3 126.17(11) . . ?
S9 Mn1 Sr3 64.74(13) 3_565 . ?
S4 Mn1 Sr3 132.46(16) . . ?
S5 Mn2 S5 96.3(2) 4_556 . ?
S5 Mn2 S10 95.42(15) 4_556 3_565 ?
S5 Mn2 S10 95.42(15) . 3_565 ?
S5 Mn2 S2 176.55(18) 4_556 . ?
S5 Mn2 S2 86.40(13) . . ?
S10 Mn2 S2 86.43(14) 3_565 . ?
S5 Mn2 S2 86.40(13) 4_556 4_556 ?
S5 Mn2 S2 176.55(18) . 4_556 ?
S10 Mn2 S2 86.43(14) 3_565 4_556 ?
S2 Mn2 S2 90.8(2) . 4_556 ?
S5 Mn2 S3 97.71(15) 4_556 . ?
S5 Mn2 S3 97.71(15) . . ?
S10 Mn2 S3 160.3(2) 3_565 . ?
S2 Mn2 S3 79.77(12) . . ?
S2 Mn2 S3 79.77(12) 4_556 . ?
S6 Mn3 S6 92.7(2) 4_557 . ?
S6 Mn3 S1 176.45(19) 4_557 2_655 ?
S6 Mn3 S1 88.39(13) . 2_655 ?
S6 Mn3 S1 88.39(13) 4_557 5_657 ?
S6 Mn3 S1 176.45(19) . 5_657 ?
S1 Mn3 S1 90.4(2) 2_655 5_657 ?
S6 Mn3 S4 88.78(16) 4_557 2_655 ?
S6 Mn3 S4 88.78(16) . 2_655 ?
S1 Mn3 S4 87.85(15) 2_655 2_655 ?
S1 Mn3 S4 87.85(15) 5_657 2_655 ?
S6 Mn3 S7 102.64(15) 4_557 . ?
S6 Mn3 S7 102.64(15) . . ?
S1 Mn3 S7 80.42(15) 2_655 . ?
S1 Mn3 S7 80.42(15) 5_657 . ?
S4 Mn3 S7 163.3(2) 2_655 . ?
S6 Mn3 Sr1 50.84(10) 4_557 . ?
S6 Mn3 Sr1 50.83(10) . . ?
S1 Mn3 Sr1 128.21(12) 2_655 . ?
S1 Mn3 Sr1 128.21(12) 5_657 . ?
S4 Mn3 Sr1 64.40(15) 2_655 . ?
S7 Mn3 Sr1 132.31(15) . . ?
S11 Mn4 S11 93.9(2) . 4_557 ?
S11 Mn4 S9 105.83(15) . 3_565 ?
S11 Mn4 S9 105.83(15) 4_557 3_565 ?
S11 Mn4 S7 90.94(15) . 2 ?
S11 Mn4 S7 90.94(15) 4_557 2 ?
S9 Mn4 S7 155.1(2) 3_565 2 ?
S11 Mn4 S1 169.37(18) . 6_567 ?
S11 Mn4 S1 89.00(14) 4_557 6_567 ?
S9 Mn4 S1 83.12(14) 3_565 6_567 ?
S7 Mn4 S1 78.78(13) 2 6_567 ?
S11 Mn4 S1 89.00(14) . 3_565 ?
S11 Mn4 S1 169.37(18) 4_557 3_565 ?
S9 Mn4 S1 83.12(14) 3_565 3_565 ?
S7 Mn4 S1 78.78(13) 2 3_565 ?
S1 Mn4 S1 86.4(2) 6_567 3_565 ?
S11 Mn4 Sr2 52.09(11) . . ?
S11 Mn4 Sr2 52.09(11) 4_557 . ?
S9 Mn4 Sr2 139.37(16) 3_565 . ?
S7 Mn4 Sr2 65.57(13) 2 . ?
S1 Mn4 Sr2 124.01(12) 6_567 . ?
S1 Mn4 Sr2 124.01(12) 3_565 . ?
S6 Mn5 S6 95.4(2) 4_556 . ?
S6 Mn5 S3 93.92(16) 4_556 2_655 ?
S6 Mn5 S3 93.92(16) . 2_655 ?
S6 Mn5 S1 87.77(13) 4_556 5_656 ?
S6 Mn5 S1 176.18(19) . 5_656 ?
S3 Mn5 S1 88.03(15) 2_655 5_656 ?
S6 Mn5 S1 176.18(19) 4_556 2_655 ?
S6 Mn5 S1 87.77(13) . 2_655 ?
S3 Mn5 S1 88.03(15) 2_655 2_655 ?
S1 Mn5 S1 89.0(2) 5_656 2_655 ?
S6 Mn5 S8 98.67(15) 4_556 . ?
S6 Mn5 S8 98.67(15) . . ?
S3 Mn5 S8 161.2(2) 2_655 . ?
S1 Mn5 S8 78.66(14) 5_656 . ?
S1 Mn5 S8 78.66(14) 2_655 . ?
S11 Mn6 S11 96.0(2) . 4_556 ?
S11 Mn6 S8 96.55(15) . 2 ?
S11 Mn6 S8 96.55(15) 4_556 2 ?
S11 Mn6 S10 101.88(16) . 3_565 ?
S11 Mn6 S10 101.88(16) 4_556 3_565 ?
S8 Mn6 S10 152.3(2) 2 3_565 ?
S11 Mn6 S1 88.81(14) . 3_565 ?
S11 Mn6 S1 173.91(16) 4_556 3_565 ?
S8 Mn6 S1 79.17(13) 2 3_565 ?
S10 Mn6 S1 80.66(14) 3_565 3_565 ?
S11 Mn6 S1 173.91(16) . 6_566 ?
S11 Mn6 S1 88.81(14) 4_556 6_566 ?
S8 Mn6 S1 79.17(13) 2 6_566 ?
S10 Mn6 S1 80.66(14) 3_565 6_566 ?
S1 Mn6 S1 86.1(2) 3_565 6_566 ?
Ga1 S1 Mn3 125.8(2) . 3_665 ?
Ga1 S1 Mn5 123.4(2) . 3_665 ?
Mn3 S1 Mn5 89.75(12) 3_665 3_665 ?
Ga1 S1 Mn4 86.95(15) . 2_665 ?
Mn3 S1 Mn4 80.92(17) 3_665 2_665 ?
Mn5 S1 Mn4 146.82(18) 3_665 2_665 ?
Ga1 S1 Mn6 89.28(16) . 2_665 ?
Mn3 S1 Mn6 141.48(18) 3_665 2_665 ?
Mn5 S1 Mn6 81.39(17) 3_665 2_665 ?
Mn4 S1 Mn6 86.34(12) 2_665 2_665 ?
Ga2 S2 Ga3 110.78(15) . . ?
Ga2 S2 Mn1 130.9(2) . . ?
Ga3 S2 Mn1 90.60(16) . . ?
Ga2 S2 Mn2 128.7(2) . . ?
Ga3 S2 Mn2 93.26(16) . . ?
Mn1 S2 Mn2 91.36(13) . . ?
Ga3 S3 Ga3 105.0(2) . 4_556 ?
Ga3 S3 Mn5 116.12(17) . 3_665 ?
Ga3 S3 Mn5 116.12(17) 4_556 3_665 ?
Ga3 S3 Mn2 87.87(15) . . ?
Ga3 S3 Mn2 87.87(15) 4_556 . ?
Mn5 S3 Mn2 137.2(3) 3_665 . ?
Ga3 S4 Ga3 107.8(2) 4_557 . ?
Ga3 S4 Mn3 118.61(15) 4_557 3_665 ?
Ga3 S4 Mn3 118.61(15) . 3_665 ?
Ga3 S4 Mn1 85.85(15) 4_557 . ?
Ga3 S4 Mn1 85.85(15) . . ?
Mn3 S4 Mn1 132.7(2) 3_665 . ?
Ga3 S4 Sr1 78.34(15) 4_557 . ?
Ga3 S4 Sr1 78.33(15) . . ?
Mn3 S4 Sr1 74.41(15) 3_665 . ?
Mn1 S4 Sr1 152.88(19) . . ?
Ga1 S5 Mn2 113.47(17) . . ?
Ga1 S5 Mn1 111.65(18) . . ?
Mn2 S5 Mn1 95.50(16) . . ?
Ga1 S5 Sr3 97.86(14) . . ?
Mn2 S5 Sr3 144.55(17) . . ?
Mn1 S5 Sr3 87.48(13) . . ?
Ga3 S6 Mn5 114.23(17) . . ?
Ga3 S6 Mn3 114.09(17) . . ?
Mn5 S6 Mn3 94.09(15) . . ?
Ga3 S6 Sr1 95.38(13) . . ?
Mn5 S6 Sr1 145.77(17) . . ?
Mn3 S6 Sr1 88.69(12) . . ?
Ga2 S7 Ga2 108.1(2) . 4_557 ?
Ga2 S7 Mn4 119.61(15) . 3 ?
Ga2 S7 Mn4 119.61(15) 4_557 3 ?
Ga2 S7 Mn3 113.70(16) . . ?
Ga2 S7 Mn3 113.70(16) 4_557 . ?
Mn4 S7 Mn3 79.54(16) 3 . ?
Ga2 S7 Sr2 81.23(14) . . ?
Ga2 S7 Sr2 81.23(14) 4_557 . ?
Mn4 S7 Sr2 72.33(14) 3 . ?
Mn3 S7 Sr2 151.9(2) . . ?
Ga2 S8 Ga2 106.8(2) . 4_556 ?
Ga2 S8 Mn6 116.29(15) . 3 ?
Ga2 S8 Mn6 116.29(15) 4_556 3 ?
Ga2 S8 Mn5 117.31(15) . . ?
Ga2 S8 Mn5 117.31(15) 4_556 . ?
Mn6 S8 Mn5 81.75(16) 3 . ?
Ga1 S9 Ga1 106.6(2) . 4_557 ?
Ga1 S9 Mn4 86.88(15) . 2_665 ?
Ga1 S9 Mn4 86.88(15) 4_557 2_665 ?
Ga1 S9 Mn1 120.24(14) . 2_665 ?
Ga1 S9 Mn1 120.24(14) 4_557 2_665 ?
Mn4 S9 Mn1 127.8(2) 2_665 2_665 ?
Ga1 S9 Sr3 80.69(15) . . ?
Ga1 S9 Sr3 80.69(15) 4_557 . ?
Mn4 S9 Sr3 159.1(2) 2_665 . ?
Mn1 S9 Sr3 73.13(14) 2_665 . ?
Ga1 S10 Ga1 104.7(2) . 4_556 ?
Ga1 S10 Mn2 117.49(15) . 2_665 ?
Ga1 S10 Mn2 117.49(15) 4_556 2_665 ?
Ga1 S10 Mn6 89.26(15) . 2_665 ?
Ga1 S10 Mn6 89.26(15) 4_556 2_665 ?
Mn2 S10 Mn6 132.1(2) 2_665 2_665 ?
Ga2 S11 Mn6 114.15(17) . . ?
Ga2 S11 Mn4 112.77(17) . . ?
Mn6 S11 Mn4 95.06(16) . . ?
Ga2 S11 Sr2 98.46(14) . . ?
Mn6 S11 Sr2 143.35(18) . . ?
Mn4 S11 Sr2 86.83(12) . . ?

_refine_diff_density_max         3.294
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.218



