# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_GA2545_La6MnCuGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266451'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            'Cu1.47 Ge2 La6 Mn0.26 S14'
_chemical_formula_weight         1535.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.3374(4)
_cell_length_b                   10.3374(4)
_cell_length_c                   5.8457(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     540.99(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12200
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      33.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.712
_exptl_crystal_F_000             679
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    17.192
_shelx_estimated_absorpt_T_min   0.242
_shelx_estimated_absorpt_T_max   0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12178
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.942
_diffrn_reflns_theta_max         33.084
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1367
_reflns_number_gt                1299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 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)+(0.0092P)²] 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       0.0040(2)
_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   0.043(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1367
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0272
_refine_ls_wR_factor_gt          0.0269
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
La1 La 0.76912(2) 0.64299(2) 0.0245(3) 0.00421(5) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.000000 0.000000 0.0066(3) Uani 0.735(3) 3 d S T P . .
Mn1 Mn 0.000000 0.000000 -0.2385(19) 0.005(2) Uani 0.127(4) 3 d S T P . .
Ge1 Ge 0.666667 0.333333 -0.3931(3) 0.00421(14) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 -0.7659(4) 0.0060(3) Uani 1 3 d S T P . .
S2 S 1.08802(9) 0.83824(10) 0.0109(3) 0.00566(16) Uani 1 1 d . . . . .
S3 S 0.52189(11) 0.41465(11) -0.2450(3) 0.00515(18) 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
La1 S2 2.8799(9) . ?
La1 S2 2.8845(9) 3_675 ?
La1 S3 2.9242(10) . ?
La1 S2 3.0056(13) 5_565 ?
La1 S3 3.0327(10) 3_665 ?
La1 S3 3.0708(10) 4_665 ?
La1 S1 3.0789(7) 1_556 ?
La1 S2 3.1559(13) 5_564 ?
La1 Cu1 3.2448(2) 1_665 ?
La1 Mn1 3.525(4) 4_665 ?
La1 Mn1 3.588(5) 1_665 ?
Cu1 Mn1 1.394(11) . ?
Cu1 Mn1 1.529(11) 4 ?
Cu1 S2 2.2693(9) 1_445 ?
Cu1 S2 2.2693(9) 2_655 ?
Cu1 S2 2.2693(9) 3_565 ?
Cu1 Cu1 2.92285(15) 4_554 ?
Cu1 Cu1 2.92285(15) 4 ?
Mn1 S2 2.696(6) 1_445 ?
Mn1 S2 2.696(6) 2_655 ?
Mn1 S2 2.696(6) 3_565 ?
Mn1 S2 2.700(6) 4_664 ?
Mn1 S2 2.700(6) 5_454 ?
Mn1 S2 2.700(6) 6_544 ?
Mn1 Mn1 2.92284(16) 4_554 ?
Mn1 Mn1 2.92286(15) 4 ?
Ge1 S1 2.1792(17) . ?
Ge1 S3 2.2259(11) . ?
Ge1 S3 2.2260(11) 3_665 ?
Ge1 S3 2.2260(11) 2_655 ?

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
S2 La1 S2 85.94(3) . 3_675 ?
S2 La1 S3 141.55(3) . . ?
S2 La1 S3 108.07(3) 3_675 . ?
S2 La1 S2 77.87(3) . 5_565 ?
S2 La1 S2 77.80(3) 3_675 5_565 ?
S3 La1 S2 139.28(3) . 5_565 ?
S2 La1 S3 73.93(3) . 3_665 ?
S2 La1 S3 141.10(3) 3_675 3_665 ?
S3 La1 S3 73.17(4) . 3_665 ?
S2 La1 S3 127.54(3) 5_565 3_665 ?
S2 La1 S3 144.60(3) . 4_665 ?
S2 La1 S3 70.55(3) 3_675 4_665 ?
S3 La1 S3 72.769(19) . 4_665 ?
S2 La1 S3 71.66(3) 5_565 4_665 ?
S3 La1 S3 140.01(3) 3_665 4_665 ?
S2 La1 S1 114.69(2) . 1_556 ?
S2 La1 S1 149.24(3) 3_675 1_556 ?
S3 La1 S1 70.59(3) . 1_556 ?
S2 La1 S1 84.35(3) 5_565 1_556 ?
S3 La1 S1 69.20(3) 3_665 1_556 ?
S3 La1 S1 80.17(2) 4_665 1_556 ?
S2 La1 S2 75.46(3) . 5_564 ?
S2 La1 S2 75.40(3) 3_675 5_564 ?
S3 La1 S2 73.99(3) . 5_564 ?
S2 La1 S2 143.14(3) 5_565 5_564 ?
S3 La1 S2 67.57(3) 3_665 5_564 ?
S3 La1 S2 120.90(3) 4_665 5_564 ?
S1 La1 S2 130.06(3) 1_556 5_564 ?
S2 La1 Cu1 42.981(18) . 1_665 ?
S2 La1 Cu1 42.961(18) 3_675 1_665 ?
S3 La1 Cu1 138.02(3) . 1_665 ?
S2 La1 Cu1 73.63(3) 5_565 1_665 ?
S3 La1 Cu1 109.84(2) 3_665 1_665 ?
S3 La1 Cu1 109.40(2) 4_665 1_665 ?
S1 La1 Cu1 151.05(3) 1_556 1_665 ?
S2 La1 Cu1 69.51(3) 5_564 1_665 ?
S2 La1 Mn1 48.59(7) . 4_665 ?
S2 La1 Mn1 48.57(7) 3_675 4_665 ?
S3 La1 Mn1 156.59(8) . 4_665 ?
S2 La1 Mn1 47.96(16) 5_565 4_665 ?
S3 La1 Mn1 122.51(7) 3_665 4_665 ?
S3 La1 Mn1 96.62(9) 4_665 4_665 ?
S1 La1 Mn1 129.26(15) 1_556 4_665 ?
S2 La1 Mn1 95.18(17) 5_564 4_665 ?
Cu1 La1 Mn1 25.67(16) 1_665 4_665 ?
S2 La1 Mn1 47.75(6) . 1_665 ?
S2 La1 Mn1 47.73(6) 3_675 1_665 ?
S3 La1 Mn1 117.58(15) . 1_665 ?
S2 La1 Mn1 96.47(16) 5_565 1_665 ?
S3 La1 Mn1 96.03(10) 3_665 1_665 ?
S3 La1 Mn1 118.10(5) 4_665 1_665 ?
S1 La1 Mn1 161.106(10) 1_556 1_665 ?
S2 La1 Mn1 46.67(16) 5_564 1_665 ?
Cu1 La1 Mn1 22.84(16) 1_665 1_665 ?
Mn1 La1 Mn1 48.515(6) 4_665 1_665 ?
Mn1 Cu1 Mn1 180.0 . 4 ?
Mn1 Cu1 S2 91.61(5) . 1_445 ?
Mn1 Cu1 S2 88.39(5) 4 1_445 ?
Mn1 Cu1 S2 91.61(5) . 2_655 ?
Mn1 Cu1 S2 88.39(5) 4 2_655 ?
S2 Cu1 S2 119.923(5) 1_445 2_655 ?
Mn1 Cu1 S2 91.61(5) . 3_565 ?
Mn1 Cu1 S2 88.39(5) 4 3_565 ?
S2 Cu1 S2 119.922(5) 1_445 3_565 ?
S2 Cu1 S2 119.920(5) 2_655 3_565 ?
Mn1 Cu1 Cu1 0.000(1) . 4_554 ?
Mn1 Cu1 Cu1 180.0 4 4_554 ?
S2 Cu1 Cu1 91.61(5) 1_445 4_554 ?
S2 Cu1 Cu1 91.61(5) 2_655 4_554 ?
S2 Cu1 Cu1 91.61(5) 3_565 4_554 ?
Mn1 Cu1 Cu1 180.0 . 4 ?
Mn1 Cu1 Cu1 0.000(1) 4 4 ?
S2 Cu1 Cu1 88.39(5) 1_445 4 ?
S2 Cu1 Cu1 88.39(5) 2_655 4 ?
S2 Cu1 Cu1 88.39(5) 3_565 4 ?
Cu1 Cu1 Cu1 180.0 4_554 4 ?
Mn1 Cu1 La1 92.52(3) . 1_445 ?
Mn1 Cu1 La1 87.48(3) 4 1_445 ?
S2 Cu1 La1 59.90(2) 1_445 1_445 ?
S2 Cu1 La1 175.87(7) 2_655 1_445 ?
S2 Cu1 La1 60.02(2) 3_565 1_445 ?
Cu1 Cu1 La1 92.52(3) 4_554 1_445 ?
Cu1 Cu1 La1 87.48(3) 4 1_445 ?
Mn1 Cu1 La1 92.52(3) . 2_655 ?
Mn1 Cu1 La1 87.48(3) 4 2_655 ?
S2 Cu1 La1 60.02(2) 1_445 2_655 ?
S2 Cu1 La1 59.91(2) 2_655 2_655 ?
S2 Cu1 La1 175.87(7) 3_565 2_655 ?
Cu1 Cu1 La1 92.52(3) 4_554 2_655 ?
Cu1 Cu1 La1 87.48(3) 4 2_655 ?
La1 Cu1 La1 119.808(4) 1_445 2_655 ?
Mn1 Cu1 La1 92.52(3) . 3_565 ?
Mn1 Cu1 La1 87.48(3) 4 3_565 ?
S2 Cu1 La1 175.87(7) 1_445 3_565 ?
S2 Cu1 La1 60.02(2) 2_655 3_565 ?
S2 Cu1 La1 59.90(2) 3_565 3_565 ?
Cu1 Cu1 La1 92.52(3) 4_554 3_565 ?
Cu1 Cu1 La1 87.48(3) 4 3_565 ?
La1 Cu1 La1 119.808(4) 1_445 3_565 ?
La1 Cu1 La1 119.808(4) 2_655 3_565 ?
Cu1 Mn1 Cu1 180.0 . 4_554 ?
Cu1 Mn1 S2 57.3(2) . 1_445 ?
Cu1 Mn1 S2 122.7(2) 4_554 1_445 ?
Cu1 Mn1 S2 57.3(2) . 2_655 ?
Cu1 Mn1 S2 122.7(2) 4_554 2_655 ?
S2 Mn1 S2 93.5(3) 1_445 2_655 ?
Cu1 Mn1 S2 57.3(2) . 3_565 ?
Cu1 Mn1 S2 122.7(2) 4_554 3_565 ?
S2 Mn1 S2 93.5(3) 1_445 3_565 ?
S2 Mn1 S2 93.5(3) 2_655 3_565 ?
Cu1 Mn1 S2 122.9(2) . 4_664 ?
Cu1 Mn1 S2 57.1(2) 4_554 4_664 ?
S2 Mn1 S2 179.9(4) 1_445 4_664 ?
S2 Mn1 S2 86.558(14) 2_655 4_664 ?
S2 Mn1 S2 86.558(14) 3_565 4_664 ?
Cu1 Mn1 S2 122.9(2) . 5_454 ?
Cu1 Mn1 S2 57.1(2) 4_554 5_454 ?
S2 Mn1 S2 86.558(14) 1_445 5_454 ?
S2 Mn1 S2 179.9(4) 2_655 5_454 ?
S2 Mn1 S2 86.559(14) 3_565 5_454 ?
S2 Mn1 S2 93.4(3) 4_664 5_454 ?
Cu1 Mn1 S2 122.9(2) . 6_544 ?
Cu1 Mn1 S2 57.1(2) 4_554 6_544 ?
S2 Mn1 S2 86.558(14) 1_445 6_544 ?
S2 Mn1 S2 86.559(14) 2_655 6_544 ?
S2 Mn1 S2 179.9(4) 3_565 6_544 ?
S2 Mn1 S2 93.4(3) 4_664 6_544 ?
S2 Mn1 S2 93.4(3) 5_454 6_544 ?
Cu1 Mn1 Mn1 180.0 . 4_554 ?
Cu1 Mn1 Mn1 0.0 4_554 4_554 ?
S2 Mn1 Mn1 122.7(2) 1_445 4_554 ?
S2 Mn1 Mn1 122.7(2) 2_655 4_554 ?
S2 Mn1 Mn1 122.7(2) 3_565 4_554 ?
S2 Mn1 Mn1 57.1(2) 4_664 4_554 ?
S2 Mn1 Mn1 57.1(2) 5_454 4_554 ?
S2 Mn1 Mn1 57.1(2) 6_544 4_554 ?
Cu1 Mn1 Mn1 0.0 . 4 ?
Cu1 Mn1 Mn1 180.0 4_554 4 ?
S2 Mn1 Mn1 57.3(2) 1_445 4 ?
S2 Mn1 Mn1 57.3(2) 2_655 4 ?
S2 Mn1 Mn1 57.3(2) 3_565 4 ?
S2 Mn1 Mn1 122.9(2) 4_664 4 ?
S2 Mn1 Mn1 122.86(19) 5_454 4 ?
S2 Mn1 Mn1 122.9(2) 6_544 4 ?
Mn1 Mn1 Mn1 180.0 4_554 4 ?
Cu1 Mn1 La1 113.15(16) . 5_454 ?
Cu1 Mn1 La1 66.85(16) 4_554 5_454 ?
S2 Mn1 La1 126.77(5) 1_445 5_454 ?
S2 Mn1 La1 126.87(5) 2_655 5_454 ?
S2 Mn1 La1 55.87(4) 3_565 5_454 ?
S2 Mn1 La1 53.22(9) 4_664 5_454 ?
S2 Mn1 La1 53.12(9) 5_454 5_454 ?
S2 Mn1 La1 124.0(4) 6_544 5_454 ?
Mn1 Mn1 La1 66.85(16) 4_554 5_454 ?
Mn1 Mn1 La1 113.15(16) 4 5_454 ?
Cu1 Mn1 La1 113.15(16) . 4_664 ?
Cu1 Mn1 La1 66.85(16) 4_554 4_664 ?
S2 Mn1 La1 126.87(5) 1_445 4_664 ?
S2 Mn1 La1 55.87(4) 2_655 4_664 ?
S2 Mn1 La1 126.77(5) 3_565 4_664 ?
S2 Mn1 La1 53.12(9) 4_664 4_664 ?
S2 Mn1 La1 124.0(4) 5_454 4_664 ?
S2 Mn1 La1 53.22(9) 6_544 4_664 ?
Mn1 Mn1 La1 66.85(16) 4_554 4_664 ?
Mn1 Mn1 La1 113.15(16) 4 4_664 ?
La1 Mn1 La1 105.56(19) 5_454 4_664 ?
S1 Ge1 S3 112.90(3) . . ?
S1 Ge1 S3 112.90(3) . 3_665 ?
S3 Ge1 S3 105.83(3) . 3_665 ?
S1 Ge1 S3 112.90(3) . 2_655 ?
S3 Ge1 S3 105.83(3) . 2_655 ?
S3 Ge1 S3 105.83(3) 3_665 2_655 ?
Ge1 S1 La1 113.45(3) . 3_664 ?
Ge1 S1 La1 113.45(3) . 2_654 ?
La1 S1 La1 105.21(3) 3_664 2_654 ?
Ge1 S1 La1 113.45(3) . 1_554 ?
La1 S1 La1 105.21(3) 3_664 1_554 ?
La1 S1 La1 105.21(3) 2_654 1_554 ?
Cu1 S2 Mn1 31.1(2) 1_665 1_665 ?
Cu1 S2 Mn1 34.5(2) 1_665 4_665 ?
Mn1 S2 Mn1 65.58(2) 1_665 4_665 ?
Cu1 S2 La1 77.11(2) 1_665 . ?
Mn1 S2 La1 80.01(4) 1_665 . ?
Mn1 S2 La1 78.29(3) 4_665 . ?
Cu1 S2 La1 77.02(2) 1_665 2_765 ?
Mn1 S2 La1 79.93(4) 1_665 2_765 ?
Mn1 S2 La1 78.21(3) 4_665 2_765 ?
La1 S2 La1 153.83(4) . 2_765 ?
Cu1 S2 La1 107.28(6) 1_665 6_654 ?
Mn1 S2 La1 76.2(2) 1_665 6_654 ?
Mn1 S2 La1 141.7(2) 4_665 6_654 ?
La1 S2 La1 95.72(3) . 6_654 ?
La1 S2 La1 95.62(3) 2_765 6_654 ?
Cu1 S2 La1 109.57(6) 1_665 6_655 ?
Mn1 S2 La1 140.7(2) 1_665 6_655 ?
Mn1 S2 La1 75.1(2) 4_665 6_655 ?
La1 S2 La1 92.52(3) . 6_655 ?
La1 S2 La1 92.43(3) 2_765 6_655 ?
La1 S2 La1 143.15(3) 6_654 6_655 ?
Ge1 S3 La1 91.90(3) . . ?
Ge1 S3 La1 89.09(3) . 2_655 ?
La1 S3 La1 110.41(3) . 2_655 ?
Ge1 S3 La1 122.30(4) . 4_664 ?
La1 S3 La1 140.27(4) . 4_664 ?
La1 S3 La1 91.31(3) 2_655 4_664 ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_GA2550_(YLaCeSmGd)6MnGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266455'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            
'Ce1.20 Gd1.20 Ge2 La1.20 Mn0.93 S14 Sm1.20 Y1.20'
_chemical_formula_weight         1455.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1513(4)
_cell_length_b                   10.1513(4)
_cell_length_c                   5.7674(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     514.70(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14518
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      33.39

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.697
_exptl_crystal_F_000             647
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    20.365
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14486
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.317
_diffrn_reflns_theta_max         33.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1342
_reflns_number_gt                1250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 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)+(0.0105P)²] 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       0.0010(2)
_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   0.063(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1342
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0285
_refine_ls_wR_factor_gt          0.0280
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Ce1 Ce 0.64253(2) 0.77102(2) 0.2674(6) 0.00528(5) Uani 0.2 1 d . . P . .
Gd1 Gd 0.64253(2) 0.77102(2) 0.2674(6) 0.00528(5) Uani 0.2 1 d . . P . .
La1 La 0.64253(2) 0.77102(2) 0.2674(6) 0.00528(5) Uani 0.2 1 d . . P . .
Sm1 Sm 0.64253(2) 0.77102(2) 0.2674(6) 0.00528(5) Uani 0.2 1 d . . P . .
Y1 Y 0.64253(2) 0.77102(2) 0.2674(6) 0.00528(5) Uani 0.2 1 d . . P . .
Mn1 Mn 0.000000 0.000000 0.000000 0.0055(6) Uani 0.467(4) 3 d S T P . .
Ge1 Ge 0.333333 0.666667 -0.1502(6) 0.00658(15) Uani 1 3 d S T P . .
S1 S 0.333333 0.666667 -0.5272(6) 0.0097(4) Uani 1 3 d S T P . .
S2 S 0.90988(11) 0.75052(11) 0.2482(6) 0.00940(17) Uani 1 1 d . . . . .
S3 S 0.41663(12) 0.52016(12) 0.0023(6) 0.00795(19) 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
Gd1 S2 2.8259(10) . ?
Gd1 S2 2.8346(10) 3_675 ?
Gd1 S3 2.8708(11) . ?
Gd1 S2 2.9351(13) 5_565 ?
Gd1 S3 2.9648(11) 2_665 ?
Gd1 S1 3.0087(7) 1_556 ?
Gd1 S3 3.0262(11) 4_665 ?
Gd1 S2 3.1455(13) 5_564 ?
Gd1 Mn1 3.4549(13) 4_665 ?
Gd1 Mn1 3.5375(15) 1_665 ?
Mn1 S2 2.642(2) 1_445 ?
Mn1 S2 2.642(2) 2_655 ?
Mn1 S2 2.642(2) 3_565 ?
Mn1 S2 2.654(2) 4_664 ?
Mn1 S2 2.654(2) 5_454 ?
Mn1 S2 2.654(2) 6_544 ?
Mn1 Mn1 2.88370(14) 4 ?
Mn1 Mn1 2.88370(14) 4_554 ?
Ge1 S1 2.1744(17) . ?
Ge1 S3 2.2266(11) . ?
Ge1 S3 2.2266(11) 2_665 ?
Ge1 S3 2.2266(11) 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
S2 Gd1 S2 85.63(4) . 3_675 ?
S2 Gd1 S3 106.52(3) . . ?
S2 Gd1 S3 142.05(4) 3_675 . ?
S2 Gd1 S2 78.34(3) . 5_565 ?
S2 Gd1 S2 78.21(3) 3_675 5_565 ?
S3 Gd1 S2 138.87(3) . 5_565 ?
S2 Gd1 S3 140.64(3) . 2_665 ?
S2 Gd1 S3 73.64(3) 3_675 2_665 ?
S3 Gd1 S3 74.75(4) . 2_665 ?
S2 Gd1 S3 127.22(3) 5_565 2_665 ?
S2 Gd1 S1 149.40(3) . 1_556 ?
S2 Gd1 S1 115.91(2) 3_675 1_556 ?
S3 Gd1 S1 70.57(3) . 1_556 ?
S2 Gd1 S1 84.90(4) 5_565 1_556 ?
S3 Gd1 S1 69.34(3) 2_665 1_556 ?
S2 Gd1 S3 71.01(3) . 4_665 ?
S2 Gd1 S3 144.55(3) 3_675 4_665 ?
S3 Gd1 S3 72.04(2) . 4_665 ?
S2 Gd1 S3 71.34(3) 5_565 4_665 ?
S3 Gd1 S3 140.29(3) 2_665 4_665 ?
S1 Gd1 S3 79.47(2) 1_556 4_665 ?
S2 Gd1 S2 74.90(3) . 5_564 ?
S2 Gd1 S2 74.79(3) 3_675 5_564 ?
S3 Gd1 S2 74.12(3) . 5_564 ?
S2 Gd1 S2 143.04(4) 5_565 5_564 ?
S3 Gd1 S2 67.60(3) 2_665 5_564 ?
S1 Gd1 S2 129.72(4) 1_556 5_564 ?
S3 Gd1 S2 121.49(3) 4_665 5_564 ?
S2 Gd1 Mn1 48.73(3) . 4_665 ?
S2 Gd1 Mn1 48.70(3) 3_675 4_665 ?
S3 Gd1 Mn1 155.24(3) . 4_665 ?
S2 Gd1 Mn1 48.01(5) 5_565 4_665 ?
S3 Gd1 Mn1 122.31(3) 2_665 4_665 ?
S1 Gd1 Mn1 130.08(6) 1_556 4_665 ?
S3 Gd1 Mn1 96.43(4) 4_665 4_665 ?
S2 Gd1 Mn1 95.03(6) 5_564 4_665 ?
S2 Gd1 Mn1 47.46(3) . 1_665 ?
S2 Gd1 Mn1 47.43(3) 3_675 1_665 ?
S3 Gd1 Mn1 116.92(5) . 1_665 ?
S2 Gd1 Mn1 96.70(5) 5_565 1_665 ?
S3 Gd1 Mn1 95.84(4) 2_665 1_665 ?
S1 Gd1 Mn1 161.768(10) 1_556 1_665 ?
S3 Gd1 Mn1 118.32(3) 4_665 1_665 ?
S2 Gd1 Mn1 46.34(5) 5_564 1_665 ?
Mn1 Gd1 Mn1 48.694(5) 4_665 1_665 ?
S2 Mn1 S2 93.44(9) 1_445 2_655 ?
S2 Mn1 S2 93.44(9) 1_445 3_565 ?
S2 Mn1 S2 93.44(9) 2_655 3_565 ?
S2 Mn1 S2 179.61(13) 1_445 4_664 ?
S2 Mn1 S2 86.827(16) 2_655 4_664 ?
S2 Mn1 S2 86.828(16) 3_565 4_664 ?
S2 Mn1 S2 86.827(16) 1_445 5_454 ?
S2 Mn1 S2 179.61(13) 2_655 5_454 ?
S2 Mn1 S2 86.828(16) 3_565 5_454 ?
S2 Mn1 S2 92.91(9) 4_664 5_454 ?
S2 Mn1 S2 86.828(16) 1_445 6_544 ?
S2 Mn1 S2 86.828(16) 2_655 6_544 ?
S2 Mn1 S2 179.61(13) 3_565 6_544 ?
S2 Mn1 S2 92.91(9) 4_664 6_544 ?
S2 Mn1 S2 92.91(9) 5_454 6_544 ?
S2 Mn1 Mn1 57.20(7) 1_445 4 ?
S2 Mn1 Mn1 57.20(7) 2_655 4 ?
S2 Mn1 Mn1 57.21(7) 3_565 4 ?
S2 Mn1 Mn1 123.18(6) 4_664 4 ?
S2 Mn1 Mn1 123.18(6) 5_454 4 ?
S2 Mn1 Mn1 123.18(6) 6_544 4 ?
S2 Mn1 Mn1 122.80(7) 1_445 4_554 ?
S2 Mn1 Mn1 122.80(7) 2_655 4_554 ?
S2 Mn1 Mn1 122.79(7) 3_565 4_554 ?
S2 Mn1 Mn1 56.82(6) 4_664 4_554 ?
S2 Mn1 Mn1 56.82(6) 5_454 4_554 ?
S2 Mn1 Mn1 56.82(6) 6_544 4_554 ?
Mn1 Mn1 Mn1 180.0 4 4_554 ?
S2 Mn1 Ce1 55.65(3) 1_445 6_544 ?
S2 Mn1 Ce1 126.61(3) 2_655 6_544 ?
S2 Mn1 Ce1 126.80(3) 3_565 6_544 ?
S2 Mn1 Ce1 123.97(11) 4_664 6_544 ?
S2 Mn1 Ce1 53.36(3) 5_454 6_544 ?
S2 Mn1 Ce1 53.17(3) 6_544 6_544 ?
Mn1 Mn1 Ce1 112.85(5) 4 6_544 ?
Mn1 Mn1 Ce1 67.15(5) 4_554 6_544 ?
S2 Mn1 Ce1 126.80(3) 1_445 4_664 ?
S2 Mn1 Ce1 55.65(3) 2_655 4_664 ?
S2 Mn1 Ce1 126.61(3) 3_565 4_664 ?
S2 Mn1 Ce1 53.17(3) 4_664 4_664 ?
S2 Mn1 Ce1 123.97(11) 5_454 4_664 ?
S2 Mn1 Ce1 53.36(3) 6_544 4_664 ?
Mn1 Mn1 Ce1 112.85(5) 4 4_664 ?
Mn1 Mn1 Ce1 67.15(5) 4_554 4_664 ?
Ce1 Mn1 Ce1 105.89(6) 6_544 4_664 ?
S2 Mn1 Ce1 126.60(3) 1_445 5_454 ?
S2 Mn1 Ce1 126.80(3) 2_655 5_454 ?
S2 Mn1 Ce1 55.65(3) 3_565 5_454 ?
S2 Mn1 Ce1 53.36(3) 4_664 5_454 ?
S2 Mn1 Ce1 53.17(3) 5_454 5_454 ?
S2 Mn1 Ce1 123.97(11) 6_544 5_454 ?
Mn1 Mn1 Ce1 112.85(5) 4 5_454 ?
Mn1 Mn1 Ce1 67.15(5) 4_554 5_454 ?
Ce1 Mn1 Ce1 105.89(6) 6_544 5_454 ?
Ce1 Mn1 Ce1 105.89(6) 4_664 5_454 ?
S2 Mn1 Ce1 121.36(11) 1_445 3_565 ?
S2 Mn1 Ce1 52.19(4) 2_655 3_565 ?
S2 Mn1 Ce1 52.00(4) 3_565 3_565 ?
S2 Mn1 Ce1 59.03(3) 4_664 3_565 ?
S2 Mn1 Ce1 127.87(2) 5_454 3_565 ?
S2 Mn1 Ce1 128.06(2) 6_544 3_565 ?
Mn1 Mn1 Ce1 64.16(5) 4 3_565 ?
Mn1 Mn1 Ce1 115.84(5) 4_554 3_565 ?
Ce1 Mn1 Ce1 177.01(10) 6_544 3_565 ?
Ce1 Mn1 Ce1 75.795(4) 4_664 3_565 ?
Ce1 Mn1 Ce1 75.795(4) 5_454 3_565 ?
S1 Ge1 S3 113.26(3) . . ?
S1 Ge1 S3 113.26(3) . 2_665 ?
S3 Ge1 S3 105.43(3) . 2_665 ?
S1 Ge1 S3 113.26(3) . 3_565 ?
S3 Ge1 S3 105.43(3) . 3_565 ?
S3 Ge1 S3 105.43(3) 2_665 3_565 ?
Ge1 S1 Ce1 113.19(3) . 2_664 ?
Ge1 S1 Ce1 113.19(3) . 3_564 ?
Ce1 S1 Ce1 105.51(3) 2_664 3_564 ?
Ge1 S1 Ce1 113.19(3) . 1_554 ?
Ce1 S1 Ce1 105.51(3) 2_664 1_554 ?
Ce1 S1 Ce1 105.51(3) 3_564 1_554 ?
Mn1 S2 Mn1 65.98(2) 1_665 4_665 ?
Mn1 S2 Gd1 80.54(3) 1_665 . ?
Mn1 S2 Gd1 78.10(3) 4_665 . ?
Mn1 S2 Ce1 80.38(3) 1_665 2_765 ?
Mn1 S2 Ce1 77.94(3) 4_665 2_765 ?
Gd1 S2 Ce1 153.90(4) . 2_765 ?
Mn1 S2 Ce1 76.35(7) 1_665 6_654 ?
Mn1 S2 Ce1 142.33(7) 4_665 6_654 ?
Gd1 S2 Ce1 96.41(4) . 6_654 ?
Ce1 S2 Ce1 96.22(3) 2_765 6_654 ?
Mn1 S2 Ce1 140.61(7) 1_665 6_655 ?
Mn1 S2 Ce1 74.64(7) 4_665 6_655 ?
Gd1 S2 Ce1 91.84(3) . 6_655 ?
Ce1 S2 Ce1 91.68(3) 2_765 6_655 ?
Ce1 S2 Ce1 143.04(4) 6_654 6_655 ?
Ge1 S3 Gd1 91.12(4) . . ?
Ge1 S3 Ce1 88.70(4) . 3_565 ?
Gd1 S3 Ce1 110.34(3) . 3_565 ?
Ge1 S3 Ce1 121.29(4) . 4_664 ?
Gd1 S3 Ce1 141.74(4) . 4_664 ?
Ce1 S3 Ce1 91.61(3) 3_565 4_664 ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.163

####################################################################### 
# 
# 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_GA2544_La6MnGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266452'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            'Ge2 La6 Mn0.97 S14'
_chemical_formula_weight         1480.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.3659(4)
_cell_length_b                   10.3659(4)
_cell_length_c                   5.8005(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     539.77(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13705
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      33.13

_exptl_crystal_description       block
_exptl_crystal_colour            amber
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.555
_exptl_crystal_F_000             654
_exptl_transmission_factor_min   0.440
_exptl_transmission_factor_max   0.474
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    16.217
_shelx_estimated_absorpt_T_min   0.480
_shelx_estimated_absorpt_T_max   0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13679
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         33.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1374
_reflns_number_gt                1322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 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)+(0.0086P)²+0.0864P] 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       0.0086(3)
_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(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1374
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0133
_refine_ls_wR_factor_ref         0.0253
_refine_ls_wR_factor_gt          0.0249
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
La1 La 0.76821(2) 0.64281(2) 0.2393(5) 0.00436(5) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.000000 0.000000 0.0051(5) Uani 0.484(4) 3 d S T P . .
Ge1 Ge 0.666667 0.333333 0.6568(6) 0.00426(13) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 1.0317(6) 0.0058(3) Uani 1 3 d S T P . .
S2 S 1.08626(9) 0.83971(9) 0.2520(6) 0.00664(14) Uani 1 1 d . . . . .
S3 S 0.52090(10) 0.41324(10) 0.5086(6) 0.00515(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
La1 S2 2.8830(8) . ?
La1 S2 2.8889(8) 3_675 ?
La1 S3 2.9280(9) . ?
La1 S2 3.0006(13) 5_564 ?
La1 S3 3.0262(9) 3_665 ?
La1 S3 3.0609(9) 4_664 ?
La1 S1 3.0777(6) 1_554 ?
La1 S2 3.1399(12) 5_565 ?
La1 Mn1 3.5374(13) 1_665 ?
La1 Mn1 3.5878(14) 4_665 ?
Mn1 S2 2.6674(19) 5_454 ?
Mn1 S2 2.6674(19) 6_544 ?
Mn1 S2 2.6674(19) 4_664 ?
Mn1 S2 2.680(2) 2_655 ?
Mn1 S2 2.680(2) 3_565 ?
Mn1 S2 2.680(2) 1_445 ?
Mn1 Mn1 2.90025(15) 4 ?
Mn1 Mn1 2.90025(15) 4_554 ?
Ge1 S1 2.1747(15) . ?
Ge1 S3 2.2272(9) . ?
Ge1 S3 2.2272(9) 2_655 ?
Ge1 S3 2.2272(9) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 La1 S2 84.77(3) . 3_675 ?
S2 La1 S3 142.03(3) . . ?
S2 La1 S3 109.03(3) 3_675 . ?
S2 La1 S2 77.12(3) . 5_564 ?
S2 La1 S2 77.03(3) 3_675 5_564 ?
S3 La1 S2 139.60(3) . 5_564 ?
S2 La1 S3 74.18(3) . 3_665 ?
S2 La1 S3 140.90(3) 3_675 3_665 ?
S3 La1 S3 73.38(3) . 3_665 ?
S2 La1 S3 127.40(2) 5_564 3_665 ?
S2 La1 S3 144.11(3) . 4_664 ?
S2 La1 S3 70.91(2) 3_675 4_664 ?
S3 La1 S3 72.704(17) . 4_664 ?
S2 La1 S3 72.05(2) 5_564 4_664 ?
S3 La1 S3 140.33(2) 3_665 4_664 ?
S2 La1 S1 114.961(19) . 1_554 ?
S2 La1 S1 150.06(3) 3_675 1_554 ?
S3 La1 S1 69.96(3) . 1_554 ?
S2 La1 S1 85.42(3) 5_564 1_554 ?
S3 La1 S1 68.72(3) 3_665 1_554 ?
S3 La1 S1 80.73(2) 4_664 1_554 ?
S2 La1 S2 74.91(3) . 5_565 ?
S2 La1 S2 74.83(3) 3_675 5_565 ?
S3 La1 S2 75.08(3) . 5_565 ?
S2 La1 S2 141.68(3) 5_564 5_565 ?
S3 La1 S2 68.11(2) 3_665 5_565 ?
S3 La1 S2 120.89(2) 4_664 5_565 ?
S1 La1 S2 130.28(3) 1_554 5_565 ?
S2 La1 Mn1 48.03(3) . 1_665 ?
S2 La1 Mn1 48.00(3) 3_675 1_665 ?
S3 La1 Mn1 156.99(3) . 1_665 ?
S2 La1 Mn1 47.28(5) 5_564 1_665 ?
S3 La1 Mn1 122.19(3) 3_665 1_665 ?
S3 La1 Mn1 96.62(3) 4_664 1_665 ?
S1 La1 Mn1 129.55(5) 1_554 1_665 ?
S2 La1 Mn1 94.40(5) 5_565 1_665 ?
S2 La1 Mn1 47.15(3) . 4_665 ?
S2 La1 Mn1 47.13(3) 3_675 4_665 ?
S3 La1 Mn1 118.45(5) . 4_665 ?
S2 La1 Mn1 95.31(5) 5_564 4_665 ?
S3 La1 Mn1 96.21(3) 3_665 4_665 ?
S3 La1 Mn1 117.85(2) 4_664 4_665 ?
S1 La1 Mn1 160.755(8) 1_554 4_665 ?
S2 La1 Mn1 46.36(5) 5_565 4_665 ?
Mn1 La1 Mn1 48.032(4) 1_665 4_665 ?
S2 Mn1 S2 93.66(8) 5_454 6_544 ?
S2 Mn1 S2 93.66(8) 5_454 4_664 ?
S2 Mn1 S2 93.66(8) 6_544 4_664 ?
S2 Mn1 S2 179.57(12) 5_454 2_655 ?
S2 Mn1 S2 86.629(13) 6_544 2_655 ?
S2 Mn1 S2 86.629(13) 4_664 2_655 ?
S2 Mn1 S2 86.629(13) 5_454 3_565 ?
S2 Mn1 S2 179.57(12) 6_544 3_565 ?
S2 Mn1 S2 86.629(13) 4_664 3_565 ?
S2 Mn1 S2 93.08(8) 2_655 3_565 ?
S2 Mn1 S2 86.629(13) 5_454 1_445 ?
S2 Mn1 S2 86.629(13) 6_544 1_445 ?
S2 Mn1 S2 179.57(12) 4_664 1_445 ?
S2 Mn1 S2 93.08(8) 2_655 1_445 ?
S2 Mn1 S2 93.08(8) 3_565 1_445 ?
S2 Mn1 Mn1 122.63(6) 5_454 4 ?
S2 Mn1 Mn1 122.63(6) 6_544 4 ?
S2 Mn1 Mn1 122.63(6) 4_664 4 ?
S2 Mn1 Mn1 56.94(6) 2_655 4 ?
S2 Mn1 Mn1 56.94(6) 3_565 4 ?
S2 Mn1 Mn1 56.94(6) 1_445 4 ?
S2 Mn1 Mn1 57.37(6) 5_454 4_554 ?
S2 Mn1 Mn1 57.37(6) 6_544 4_554 ?
S2 Mn1 Mn1 57.37(6) 4_664 4_554 ?
S2 Mn1 Mn1 123.06(6) 2_655 4_554 ?
S2 Mn1 Mn1 123.06(6) 3_565 4_554 ?
S2 Mn1 Mn1 123.06(6) 1_445 4_554 ?
Mn1 Mn1 Mn1 180.0 4 4_554 ?
S2 Mn1 La1 126.86(2) 5_454 2_655 ?
S2 Mn1 La1 55.74(3) 6_544 2_655 ?
S2 Mn1 La1 126.73(2) 4_664 2_655 ?
S2 Mn1 La1 53.10(3) 2_655 2_655 ?
S2 Mn1 La1 123.84(10) 3_565 2_655 ?
S2 Mn1 La1 53.23(3) 1_445 2_655 ?
Mn1 Mn1 La1 66.89(5) 4 2_655 ?
Mn1 Mn1 La1 113.11(5) 4_554 2_655 ?
S2 Mn1 La1 55.74(3) 5_454 1_445 ?
S2 Mn1 La1 126.73(2) 6_544 1_445 ?
S2 Mn1 La1 126.86(2) 4_664 1_445 ?
S2 Mn1 La1 123.84(10) 2_655 1_445 ?
S2 Mn1 La1 53.23(3) 3_565 1_445 ?
S2 Mn1 La1 53.10(3) 1_445 1_445 ?
Mn1 Mn1 La1 66.89(5) 4 1_445 ?
Mn1 Mn1 La1 113.11(5) 4_554 1_445 ?
La1 Mn1 La1 105.60(5) 2_655 1_445 ?
S2 Mn1 La1 126.73(2) 5_454 3_565 ?
S2 Mn1 La1 126.86(2) 6_544 3_565 ?
S2 Mn1 La1 55.74(3) 4_664 3_565 ?
S2 Mn1 La1 53.23(3) 2_655 3_565 ?
S2 Mn1 La1 53.10(3) 3_565 3_565 ?
S2 Mn1 La1 123.84(10) 1_445 3_565 ?
Mn1 Mn1 La1 66.89(5) 4 3_565 ?
Mn1 Mn1 La1 113.11(5) 4_554 3_565 ?
La1 Mn1 La1 105.60(5) 2_655 3_565 ?
La1 Mn1 La1 105.60(5) 1_445 3_565 ?
S2 Mn1 La1 52.41(3) 5_454 5_454 ?
S2 Mn1 La1 122.45(10) 6_544 5_454 ?
S2 Mn1 La1 52.54(3) 4_664 5_454 ?
S2 Mn1 La1 127.65(2) 2_655 5_454 ?
S2 Mn1 La1 57.98(3) 3_565 5_454 ?
S2 Mn1 La1 127.52(2) 1_445 5_454 ?
Mn1 Mn1 La1 114.92(5) 4 5_454 ?
Mn1 Mn1 La1 65.08(5) 4_554 5_454 ?
La1 Mn1 La1 178.18(9) 2_655 5_454 ?
La1 Mn1 La1 75.424(2) 1_445 5_454 ?
La1 Mn1 La1 75.424(3) 3_565 5_454 ?
S1 Ge1 S3 112.71(3) . . ?
S1 Ge1 S3 112.71(3) . 2_655 ?
S3 Ge1 S3 106.04(3) . 2_655 ?
S1 Ge1 S3 112.71(3) . 3_665 ?
S3 Ge1 S3 106.04(3) . 3_665 ?
S3 Ge1 S3 106.04(3) 2_655 3_665 ?
Ge1 S1 La1 113.03(3) . 3_666 ?
Ge1 S1 La1 113.03(3) . 2_656 ?
La1 S1 La1 105.69(3) 3_666 2_656 ?
Ge1 S1 La1 113.03(3) . 1_556 ?
La1 S1 La1 105.69(3) 3_666 1_556 ?
La1 S1 La1 105.69(3) 2_656 1_556 ?
Mn1 S2 Mn1 65.687(19) 4_665 1_665 ?
Mn1 S2 La1 80.44(2) 4_665 . ?
Mn1 S2 La1 78.87(2) 1_665 . ?
Mn1 S2 La1 80.33(2) 4_665 2_765 ?
Mn1 S2 La1 78.77(2) 1_665 2_765 ?
La1 S2 La1 155.03(3) . 2_765 ?
Mn1 S2 La1 76.98(6) 4_665 6_655 ?
Mn1 S2 La1 142.67(7) 1_665 6_655 ?
La1 S2 La1 95.58(3) . 6_655 ?
La1 S2 La1 95.45(3) 2_765 6_655 ?
Mn1 S2 La1 141.34(7) 4_665 6_654 ?
Mn1 S2 La1 75.65(6) 1_665 6_654 ?
La1 S2 La1 92.62(3) . 6_654 ?
La1 S2 La1 92.50(3) 2_765 6_654 ?
La1 S2 La1 141.68(3) 6_655 6_654 ?
Ge1 S3 La1 91.55(3) . . ?
Ge1 S3 La1 89.02(3) . 2_655 ?
La1 S3 La1 110.95(3) . 2_655 ?
Ge1 S3 La1 122.85(4) . 4_665 ?
La1 S3 La1 139.80(3) . 4_665 ?
La1 S3 La1 91.45(3) 2_655 4_665 ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_GA2585_2nd_(YLaCeSmGd)6MnCuGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266453'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            
'Ce1.20 Cu0.74 Gd1.20 Ge2 La1.20 Mn0.59 S14 Sm1.20 Y1.20'
_chemical_formula_weight         1484.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1882(3)
_cell_length_b                   10.1882(3)
_cell_length_c                   5.7979(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     521.19(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15406
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      33.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.728
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    20.649
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15375
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         33.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1362
_reflns_number_gt                1173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 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)+(0.0132P)²+0.3473P] 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       0.0031(3)
_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   0.10(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1362
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0411
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Ce1 Ce 0.35723(3) 0.22934(3) -0.0303(9) 0.00515(9) Uani 0.2 1 d . . P . .
Gd1 Gd 0.35723(3) 0.22934(3) -0.0303(9) 0.00515(9) Uani 0.2 1 d . . P . .
La1 La 0.35723(3) 0.22934(3) -0.0303(9) 0.00515(9) Uani 0.2 1 d . . P . .
Sm1 Sm 0.35723(3) 0.22934(3) -0.0303(9) 0.00515(9) Uani 0.2 1 d . . P . .
Y1 Y 0.35723(3) 0.22934(3) -0.0303(9) 0.00515(9) Uani 0.2 1 d . . P . .
Mn1 Mn 0.000000 0.000000 0.2368(17) 0.0062(16) Uani 0.297(6) 3 d S T P . .
Cu1 Cu 0.000000 0.000000 0.000000 0.0088(13) Uani 0.370(5) 3 d S T P . .
Ge1 Ge 0.666667 0.333333 0.3871(9) 0.0071(3) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 0.7631(10) 0.0101(6) Uani 1 3 d S T P . .
S2 S 0.16074(17) -0.09003(17) -0.0124(10) 0.0100(3) Uani 1 1 d . . . . .
S3 S 0.58379(19) 0.47934(19) 0.2358(10) 0.0086(3) 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
Gd1 S2 2.8396(15) 2 ?
Gd1 S2 2.8447(15) . ?
Gd1 S3 2.8841(17) . ?
Gd1 S2 2.953(2) 6_554 ?
Gd1 S3 2.9819(17) 2_655 ?
Gd1 S1 3.0258(12) 1_554 ?
Gd1 S3 3.0372(17) 4_664 ?
Gd1 S2 3.150(2) 6 ?
Gd1 Cu1 3.1989(4) . ?
Gd1 Mn1 3.468(3) 4_554 ?
Gd1 Mn1 3.550(4) . ?
Mn1 Cu1 1.373(10) . ?
Mn1 Cu1 1.526(10) 4 ?
Mn1 S2 2.667(5) 3 ?
Mn1 S2 2.667(5) 2 ?
Mn1 S2 2.667(5) . ?
Mn1 S2 2.672(5) 6 ?
Mn1 S2 2.672(5) 4 ?
Mn1 S2 2.672(5) 5 ?
Mn1 Mn1 2.89893(15) 4 ?
Mn1 Mn1 2.89897(14) 4_554 ?
Cu1 S2 2.2429(16) 3 ?
Cu1 S2 2.2429(16) 2 ?
Cu1 S2 2.2429(16) . ?
Cu1 Cu1 2.89895(15) 4 ?
Cu1 Cu1 2.89895(15) 4_554 ?
Ge1 S1 2.180(3) . ?
Ge1 S3 2.2251(18) . ?
Ge1 S3 2.2251(18) 2_655 ?
Ge1 S3 2.2251(18) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Gd1 S2 86.17(6) 2 . ?
S2 Gd1 S3 106.69(5) 2 . ?
S2 Gd1 S3 141.76(6) . . ?
S2 Gd1 S2 78.46(5) 2 6_554 ?
S2 Gd1 S2 78.39(5) . 6_554 ?
S3 Gd1 S2 138.82(5) . 6_554 ?
S2 Gd1 S3 140.82(6) 2 2_655 ?
S2 Gd1 S3 73.55(5) . 2_655 ?
S3 Gd1 S3 74.27(7) . 2_655 ?
S2 Gd1 S3 127.32(5) 6_554 2_655 ?
S2 Gd1 S1 149.16(5) 2 1_554 ?
S2 Gd1 S1 115.41(4) . 1_554 ?
S3 Gd1 S1 70.66(5) . 1_554 ?
S2 Gd1 S1 84.45(6) 6_554 1_554 ?
S3 Gd1 S1 69.39(5) 2_655 1_554 ?
S2 Gd1 S3 70.73(5) 2 4_664 ?
S2 Gd1 S3 144.72(6) . 4_664 ?
S3 Gd1 S3 72.30(3) . 4_664 ?
S2 Gd1 S3 71.25(5) 6_554 4_664 ?
S3 Gd1 S3 140.19(5) 2_655 4_664 ?
S1 Gd1 S3 79.56(4) 1_554 4_664 ?
S2 Gd1 S2 75.24(5) 2 6 ?
S2 Gd1 S2 75.17(5) . 6 ?
S3 Gd1 S2 73.78(5) . 6 ?
S2 Gd1 S2 143.59(6) 6_554 6 ?
S3 Gd1 S2 67.40(4) 2_655 6 ?
S1 Gd1 S2 129.63(6) 1_554 6 ?
S3 Gd1 S2 121.35(4) 4_664 6 ?
S2 Gd1 Cu1 43.10(3) 2 . ?
S2 Gd1 Cu1 43.07(3) . . ?
S3 Gd1 Cu1 137.02(8) . . ?
S2 Gd1 Cu1 74.34(10) 6_554 . ?
S3 Gd1 Cu1 109.51(6) 2_655 . ?
S1 Gd1 Cu1 152.04(8) 1_554 . ?
S3 Gd1 Cu1 109.59(5) 4_664 . ?
S2 Gd1 Cu1 69.25(10) 6 . ?
S2 Gd1 Mn1 48.89(7) 2 4_554 ?
S2 Gd1 Mn1 48.87(7) . 4_554 ?
S3 Gd1 Mn1 155.55(7) . 4_554 ?
S2 Gd1 Mn1 48.28(14) 6_554 4_554 ?
S3 Gd1 Mn1 122.40(6) 2_655 4_554 ?
S1 Gd1 Mn1 129.84(13) 1_554 4_554 ?
S3 Gd1 Mn1 96.48(8) 4_664 4_554 ?
S2 Gd1 Mn1 95.31(14) 6 4_554 ?
Cu1 Gd1 Mn1 26.06(16) . 4_554 ?
S2 Gd1 Mn1 47.77(6) 2 . ?
S2 Gd1 Mn1 47.75(6) . . ?
S3 Gd1 Mn1 116.89(12) . . ?
S2 Gd1 Mn1 97.06(13) 6_554 . ?
S3 Gd1 Mn1 95.78(9) 2_655 . ?
S1 Gd1 Mn1 161.629(18) 1_554 . ?
S3 Gd1 Mn1 118.34(5) 4_664 . ?
S2 Gd1 Mn1 46.53(13) 6 . ?
Cu1 Gd1 Mn1 22.72(15) . . ?
Mn1 Gd1 Mn1 48.783(8) 4_554 . ?
Cu1 Mn1 Cu1 180.0 . 4 ?
Cu1 Mn1 S2 57.19(17) . 3 ?
Cu1 Mn1 S2 122.81(17) 4 3 ?
Cu1 Mn1 S2 57.19(17) . 2 ?
Cu1 Mn1 S2 122.81(17) 4 2 ?
S2 Mn1 S2 93.4(2) 3 2 ?
Cu1 Mn1 S2 57.19(17) . . ?
Cu1 Mn1 S2 122.81(17) 4 . ?
S2 Mn1 S2 93.4(2) 3 . ?
S2 Mn1 S2 93.4(2) 2 . ?
Cu1 Mn1 S2 122.96(17) . 6 ?
Cu1 Mn1 S2 57.04(17) 4 6 ?
S2 Mn1 S2 179.8(3) 3 6 ?
S2 Mn1 S2 86.69(2) 2 6 ?
S2 Mn1 S2 86.69(3) . 6 ?
Cu1 Mn1 S2 122.96(17) . 4 ?
Cu1 Mn1 S2 57.04(17) 4 4 ?
S2 Mn1 S2 86.69(2) 3 4 ?
S2 Mn1 S2 86.69(3) 2 4 ?
S2 Mn1 S2 179.8(3) . 4 ?
S2 Mn1 S2 93.2(2) 6 4 ?
Cu1 Mn1 S2 122.96(17) . 5 ?
Cu1 Mn1 S2 57.04(17) 4 5 ?
S2 Mn1 S2 86.69(3) 3 5 ?
S2 Mn1 S2 179.8(3) 2 5 ?
S2 Mn1 S2 86.69(3) . 5 ?
S2 Mn1 S2 93.2(2) 6 5 ?
S2 Mn1 S2 93.2(2) 4 5 ?
Cu1 Mn1 Mn1 180.0 . 4 ?
Cu1 Mn1 Mn1 0.0 4 4 ?
S2 Mn1 Mn1 122.81(17) 3 4 ?
S2 Mn1 Mn1 122.81(17) 2 4 ?
S2 Mn1 Mn1 122.81(17) . 4 ?
S2 Mn1 Mn1 57.04(17) 6 4 ?
S2 Mn1 Mn1 57.04(17) 4 4 ?
S2 Mn1 Mn1 57.04(17) 5 4 ?
Cu1 Mn1 Mn1 0.0 . 4_554 ?
Cu1 Mn1 Mn1 180.0 4 4_554 ?
S2 Mn1 Mn1 57.19(17) 3 4_554 ?
S2 Mn1 Mn1 57.19(17) 2 4_554 ?
S2 Mn1 Mn1 57.19(17) . 4_554 ?
S2 Mn1 Mn1 122.96(17) 6 4_554 ?
S2 Mn1 Mn1 122.96(17) 4 4_554 ?
S2 Mn1 Mn1 122.96(17) 5 4_554 ?
Mn1 Mn1 Mn1 180.0 4 4_554 ?
Cu1 Mn1 Ce1 112.91(14) . 6 ?
Cu1 Mn1 Ce1 67.09(14) 4 6 ?
S2 Mn1 Ce1 126.67(5) 3 6 ?
S2 Mn1 Ce1 55.72(5) 2 6 ?
S2 Mn1 Ce1 126.78(5) . 6 ?
S2 Mn1 Ce1 53.31(8) 6 6 ?
S2 Mn1 Ce1 53.20(8) 4 6 ?
S2 Mn1 Ce1 124.1(3) 5 6 ?
Mn1 Mn1 Ce1 67.09(14) 4 6 ?
Mn1 Mn1 Ce1 112.91(14) 4_554 6 ?
Cu1 Mn1 Ce1 112.91(14) . 4 ?
Cu1 Mn1 Ce1 67.09(14) 4 4 ?
S2 Mn1 Ce1 55.72(5) 3 4 ?
S2 Mn1 Ce1 126.78(5) 2 4 ?
S2 Mn1 Ce1 126.67(5) . 4 ?
S2 Mn1 Ce1 124.1(3) 6 4 ?
S2 Mn1 Ce1 53.31(8) 4 4 ?
S2 Mn1 Ce1 53.20(8) 5 4 ?
Mn1 Mn1 Ce1 67.09(14) 4 4 ?
Mn1 Mn1 Ce1 112.91(14) 4_554 4 ?
Ce1 Mn1 Ce1 105.83(15) 6 4 ?
Mn1 Cu1 Mn1 180.0 . 4_554 ?
Mn1 Cu1 S2 91.84(14) . 3 ?
Mn1 Cu1 S2 88.16(14) 4_554 3 ?
Mn1 Cu1 S2 91.84(15) . 2 ?
Mn1 Cu1 S2 88.16(14) 4_554 2 ?
S2 Cu1 S2 119.898(16) 3 2 ?
Mn1 Cu1 S2 91.84(14) . . ?
Mn1 Cu1 S2 88.16(14) 4_554 . ?
S2 Cu1 S2 119.898(16) 3 . ?
S2 Cu1 S2 119.897(16) 2 . ?
Mn1 Cu1 Cu1 0.000(1) . 4 ?
Mn1 Cu1 Cu1 180.0 4_554 4 ?
S2 Cu1 Cu1 91.84(15) 3 4 ?
S2 Cu1 Cu1 91.84(15) 2 4 ?
S2 Cu1 Cu1 91.84(14) . 4 ?
Mn1 Cu1 Cu1 180.0 . 4_554 ?
Mn1 Cu1 Cu1 0.000(1) 4_554 4_554 ?
S2 Cu1 Cu1 88.16(15) 3 4_554 ?
S2 Cu1 Cu1 88.16(15) 2 4_554 ?
S2 Cu1 Cu1 88.16(14) . 4_554 ?
Cu1 Cu1 Cu1 180.0 4 4_554 ?
Mn1 Cu1 Ce1 93.15(9) . 3 ?
Mn1 Cu1 Ce1 86.85(9) 4_554 3 ?
S2 Cu1 Ce1 60.02(4) 3 3 ?
S2 Cu1 Ce1 175.0(2) 2 3 ?
S2 Cu1 Ce1 59.88(4) . 3 ?
Cu1 Cu1 Ce1 93.15(9) 4 3 ?
Cu1 Cu1 Ce1 86.85(9) 4_554 3 ?
Mn1 Cu1 Ce1 93.15(9) . 2 ?
Mn1 Cu1 Ce1 86.85(9) 4_554 2 ?
S2 Cu1 Ce1 59.88(4) 3 2 ?
S2 Cu1 Ce1 60.02(4) 2 2 ?
S2 Cu1 Ce1 175.0(2) . 2 ?
Cu1 Cu1 Ce1 93.15(9) 4 2 ?
Cu1 Cu1 Ce1 86.85(9) 4_554 2 ?
Ce1 Cu1 Ce1 119.700(17) 3 2 ?
Mn1 Cu1 Gd1 93.15(9) . . ?
Mn1 Cu1 Gd1 86.85(9) 4_554 . ?
S2 Cu1 Gd1 175.0(2) 3 . ?
S2 Cu1 Gd1 59.88(4) 2 . ?
S2 Cu1 Gd1 60.02(4) . . ?
Cu1 Cu1 Gd1 93.15(9) 4 . ?
Cu1 Cu1 Gd1 86.85(9) 4_554 . ?
Ce1 Cu1 Gd1 119.700(17) 3 . ?
Ce1 Cu1 Gd1 119.700(17) 2 . ?
S1 Ge1 S3 113.22(5) . . ?
S1 Ge1 S3 113.22(5) . 2_655 ?
S3 Ge1 S3 105.48(6) . 2_655 ?
S1 Ge1 S3 113.22(5) . 3_665 ?
S3 Ge1 S3 105.48(6) . 3_665 ?
S3 Ge1 S3 105.48(6) 2_655 3_665 ?
Ge1 S1 Ce1 113.32(5) . 2_656 ?
Ge1 S1 Ce1 113.32(5) . 3_666 ?
Ce1 S1 Ce1 105.36(6) 2_656 3_666 ?
Ge1 S1 Ce1 113.32(5) . 1_556 ?
Ce1 S1 Ce1 105.36(6) 2_656 1_556 ?
Ce1 S1 Ce1 105.36(6) 3_666 1_556 ?
Cu1 S2 Mn1 31.0(2) . . ?
Cu1 S2 Mn1 34.8(2) . 4_554 ?
Mn1 S2 Mn1 65.77(4) . 4_554 ?
Cu1 S2 Ce1 77.02(4) . 3 ?
Mn1 S2 Ce1 80.21(5) . 3 ?
Mn1 S2 Ce1 77.91(5) 4_554 3 ?
Cu1 S2 Gd1 76.91(4) . . ?
Mn1 S2 Gd1 80.12(5) . . ?
Mn1 S2 Gd1 77.82(5) 4_554 . ?
Ce1 S2 Gd1 153.43(6) 3 . ?
Cu1 S2 Ce1 106.97(15) . 5 ?
Mn1 S2 Ce1 76.00(17) . 5 ?
Mn1 S2 Ce1 141.78(17) 4_554 5 ?
Ce1 S2 Ce1 96.24(6) 3 5 ?
Gd1 S2 Ce1 96.13(6) . 5 ?
Cu1 S2 Ce1 109.44(15) . 5_554 ?
Mn1 S2 Ce1 140.40(18) . 5_554 ?
Mn1 S2 Ce1 74.63(17) 4_554 5_554 ?
Ce1 S2 Ce1 91.98(5) 3 5_554 ?
Gd1 S2 Ce1 91.89(6) . 5_554 ?
Ce1 S2 Ce1 143.59(6) 5 5_554 ?
Ge1 S3 Gd1 91.39(6) . . ?
Ge1 S3 Ce1 88.86(6) . 3_665 ?
Gd1 S3 Ce1 110.25(6) . 3_665 ?
Ge1 S3 Ce1 121.44(7) . 4_665 ?
Gd1 S3 Ce1 141.43(6) . 4_665 ?
Ce1 S3 Ce1 91.55(5) 3_665 4_665 ?

_refine_diff_density_max         1.301
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.303

####################################################################### 
# 
# 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_GA2585_(YLaCeSmGd)6MnCuGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266457'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            
'Ce1.20 Cu1.35 Gd1.20 Ge2 La1.20 Mn0.30 S14 Sm1.20 Y1.20'
_chemical_formula_weight         1506.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1366(4)
_cell_length_b                   10.1366(4)
_cell_length_c                   5.7986(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     515.99(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14491
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      33.27

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.850
_exptl_crystal_F_000             671
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    21.300
_shelx_estimated_absorpt_T_min   0.357
_shelx_estimated_absorpt_T_max   0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_T_max  0.367
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14449
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.021
_diffrn_reflns_theta_max         33.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1317
_reflns_number_gt                1252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 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)+(0.0088P)²+0.0115P] 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       0.00126(17)
_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   0.051(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1317
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0265
_refine_ls_wR_factor_gt          0.0261
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Y1 Y 0.22843(2) 0.35733(2) -0.0339(2) 0.00517(5) Uani 0.2 1 d . . P . .
La1 La 0.22843(2) 0.35733(2) -0.0339(2) 0.00517(5) Uani 0.2 1 d . . P . .
Ce1 Ce 0.22843(2) 0.35733(2) -0.0339(2) 0.00517(5) Uani 0.2 1 d . . P . .
Sm1 Sm 0.22843(2) 0.35733(2) -0.0339(2) 0.00517(5) Uani 0.2 1 d . . P . .
Gd1 Gd 0.22843(2) 0.35733(2) -0.0339(2) 0.00517(5) Uani 0.2 1 d . . P . .
Cu1 Cu 0.000000 0.000000 0.000000 0.0075(4) Uani 0.676(4) 3 d S T P . .
Mn1 Mn 0.000000 0.000000 0.2335(15) 0.0072(19) Uani 0.148(4) 3 d S T P . .
Ge1 Ge 0.333333 0.666667 0.3836(3) 0.00606(15) Uani 1 3 d S T P . .
S1 S 0.333333 0.666667 0.7593(3) 0.0094(4) Uani 1 3 d S T P . .
S2 S 0.25303(11) 0.09186(11) -0.0143(3) 0.00842(18) Uani 1 1 d . . . . .
S3 S 0.47915(12) 0.58255(12) 0.2310(3) 0.0076(2) 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
Gd1 S2 2.8262(10) . ?
Gd1 S2 2.8375(10) 2 ?
Gd1 S3 2.8684(10) . ?
Gd1 S2 2.9363(12) 6_554 ?
Gd1 S3 2.9687(11) 3_565 ?
Gd1 S1 3.0111(7) 1_554 ?
Gd1 S3 3.0348(11) 4_664 ?
Gd1 S2 3.1527(11) 6 ?
Gd1 Cu1 3.1832(2) . ?
Gd1 Mn1 3.452(3) 4_554 ?
Gd1 Mn1 3.535(4) . ?
Cu1 Mn1 1.354(9) . ?
Cu1 Mn1 1.545(9) 4_554 ?
Cu1 S2 2.2503(10) . ?
Cu1 S2 2.2504(10) 3 ?
Cu1 S2 2.2504(10) 2 ?
Cu1 Cu1 2.89930(15) 4 ?
Cu1 Cu1 2.89930(15) 4_554 ?
Mn1 S2 2.669(5) . ?
Mn1 S2 2.669(5) 3 ?
Mn1 S2 2.669(5) 2 ?
Mn1 S2 2.682(5) 6 ?
Mn1 S2 2.682(5) 5 ?
Mn1 S2 2.682(5) 4 ?
Mn1 Mn1 2.89929(14) 4 ?
Mn1 Mn1 2.89931(15) 4_554 ?
Ge1 S1 2.1789(16) . ?
Ge1 S3 2.2259(11) 3_565 ?
Ge1 S3 2.2259(11) 2_665 ?
Ge1 S3 2.2259(11) . ?

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
S2 Gd1 S2 86.90(4) . 2 ?
S2 Gd1 S3 105.75(3) . . ?
S2 Gd1 S3 141.65(3) 2 . ?
S2 Gd1 S2 79.07(3) . 6_554 ?
S2 Gd1 S2 78.89(3) 2 6_554 ?
S3 Gd1 S2 138.45(3) . 6_554 ?
S2 Gd1 S3 140.93(3) . 3_565 ?
S2 Gd1 S3 73.28(3) 2 3_565 ?
S3 Gd1 S3 74.59(4) . 3_565 ?
S2 Gd1 S3 127.21(3) 6_554 3_565 ?
S2 Gd1 S1 148.67(3) . 1_554 ?
S2 Gd1 S1 115.48(2) 2 1_554 ?
S3 Gd1 S1 70.94(3) . 1_554 ?
S2 Gd1 S1 83.95(3) 6_554 1_554 ?
S3 Gd1 S1 69.62(3) 3_565 1_554 ?
S2 Gd1 S3 70.55(3) . 4_664 ?
S2 Gd1 S3 145.00(3) 2 4_664 ?
S3 Gd1 S3 72.12(2) . 4_664 ?
S2 Gd1 S3 70.96(3) 6_554 4_664 ?
S3 Gd1 S3 140.09(3) 3_565 4_664 ?
S1 Gd1 S3 79.11(2) 1_554 4_664 ?
S2 Gd1 S2 75.49(3) . 6 ?
S2 Gd1 S2 75.34(3) 2 6 ?
S3 Gd1 S2 73.27(3) . 6 ?
S2 Gd1 S2 144.44(4) 6_554 6 ?
S3 Gd1 S2 67.15(3) 3_565 6 ?
S1 Gd1 S2 129.37(3) 1_554 6 ?
S3 Gd1 S2 121.49(3) 4_664 6 ?
S2 Gd1 Cu1 43.48(2) . . ?
S2 Gd1 Cu1 43.42(2) 2 . ?
S3 Gd1 Cu1 136.35(3) . . ?
S2 Gd1 Cu1 75.11(3) 6_554 . ?
S3 Gd1 Cu1 109.43(2) 3_565 . ?
S1 Gd1 Cu1 152.47(3) 1_554 . ?
S3 Gd1 Cu1 109.75(2) 4_664 . ?
S2 Gd1 Cu1 69.34(3) 6 . ?
S2 Gd1 Mn1 49.37(6) . 4_554 ?
S2 Gd1 Mn1 49.32(6) 2 4_554 ?
S3 Gd1 Mn1 155.09(7) . 4_554 ?
S2 Gd1 Mn1 48.57(13) 6_554 4_554 ?
S3 Gd1 Mn1 122.58(6) 3_565 4_554 ?
S1 Gd1 Mn1 129.76(13) 1_554 4_554 ?
S3 Gd1 Mn1 96.35(8) 4_664 4_554 ?
S2 Gd1 Mn1 95.88(14) 6 4_554 ?
Cu1 Gd1 Mn1 26.54(14) . 4_554 ?
S2 Gd1 Mn1 48.03(5) . . ?
S2 Gd1 Mn1 47.99(5) 2 . ?
S3 Gd1 Mn1 116.51(12) . . ?
S2 Gd1 Mn1 97.58(13) 6_554 . ?
S3 Gd1 Mn1 95.82(8) 3_565 . ?
S1 Gd1 Mn1 161.984(13) 1_554 . ?
S3 Gd1 Mn1 118.45(4) 4_664 . ?
S2 Gd1 Mn1 46.86(13) 6 . ?
Cu1 Gd1 Mn1 22.48(13) . . ?
Mn1 Gd1 Mn1 49.016(8) 4_554 . ?
Mn1 Cu1 Mn1 180.0 . 4_554 ?
Mn1 Cu1 S2 92.11(4) . . ?
Mn1 Cu1 S2 87.89(4) 4_554 . ?
Mn1 Cu1 S2 92.11(4) . 3 ?
Mn1 Cu1 S2 87.89(4) 4_554 3 ?
S2 Cu1 S2 119.866(5) . 3 ?
Mn1 Cu1 S2 92.11(4) . 2 ?
Mn1 Cu1 S2 87.89(4) 4_554 2 ?
S2 Cu1 S2 119.865(5) . 2 ?
S2 Cu1 S2 119.866(5) 3 2 ?
Mn1 Cu1 Cu1 0.000(1) . 4 ?
Mn1 Cu1 Cu1 180.0 4_554 4 ?
S2 Cu1 Cu1 92.11(4) . 4 ?
S2 Cu1 Cu1 92.11(4) 3 4 ?
S2 Cu1 Cu1 92.11(4) 2 4 ?
Mn1 Cu1 Cu1 180.0 . 4_554 ?
Mn1 Cu1 Cu1 0.000(1) 4_554 4_554 ?
S2 Cu1 Cu1 87.89(4) . 4_554 ?
S2 Cu1 Cu1 87.89(4) 3 4_554 ?
S2 Cu1 Cu1 87.89(4) 2 4_554 ?
Cu1 Cu1 Cu1 180.0 4 4_554 ?
Mn1 Cu1 Gd1 93.54(2) . . ?
Mn1 Cu1 Gd1 86.46(2) 4_554 . ?
S2 Cu1 Gd1 59.79(2) . . ?
S2 Cu1 Gd1 174.35(6) 3 . ?
S2 Cu1 Gd1 60.08(2) 2 . ?
Cu1 Cu1 Gd1 93.54(2) 4 . ?
Cu1 Cu1 Gd1 86.46(2) 4_554 . ?
Cu1 Mn1 Cu1 180.0 . 4 ?
Cu1 Mn1 S2 57.42(16) . . ?
Cu1 Mn1 S2 122.58(16) 4 . ?
Cu1 Mn1 S2 57.42(16) . 3 ?
Cu1 Mn1 S2 122.58(16) 4 3 ?
S2 Mn1 S2 93.7(2) . 3 ?
Cu1 Mn1 S2 57.42(16) . 2 ?
Cu1 Mn1 S2 122.58(16) 4 2 ?
S2 Mn1 S2 93.7(2) . 2 ?
S2 Mn1 S2 93.7(2) 3 2 ?
Cu1 Mn1 S2 123.03(16) . 6 ?
Cu1 Mn1 S2 56.97(16) 4 6 ?
S2 Mn1 S2 86.578(16) . 6 ?
S2 Mn1 S2 179.5(3) 3 6 ?
S2 Mn1 S2 86.578(16) 2 6 ?
Cu1 Mn1 S2 123.03(16) . 5 ?
Cu1 Mn1 S2 56.97(16) 4 5 ?
S2 Mn1 S2 86.578(16) . 5 ?
S2 Mn1 S2 86.578(16) 3 5 ?
S2 Mn1 S2 179.5(3) 2 5 ?
S2 Mn1 S2 93.1(2) 6 5 ?
Cu1 Mn1 S2 123.03(16) . 4 ?
Cu1 Mn1 S2 56.97(16) 4 4 ?
S2 Mn1 S2 179.5(3) . 4 ?
S2 Mn1 S2 86.578(16) 3 4 ?
S2 Mn1 S2 86.578(16) 2 4 ?
S2 Mn1 S2 93.1(2) 6 4 ?
S2 Mn1 S2 93.1(2) 5 4 ?
Cu1 Mn1 Mn1 180.0 . 4 ?
Cu1 Mn1 Mn1 0.0 4 4 ?
S2 Mn1 Mn1 122.58(16) . 4 ?
S2 Mn1 Mn1 122.58(16) 3 4 ?
S2 Mn1 Mn1 122.58(16) 2 4 ?
S2 Mn1 Mn1 56.97(16) 6 4 ?
S2 Mn1 Mn1 56.97(16) 5 4 ?
S2 Mn1 Mn1 56.97(16) 4 4 ?
Cu1 Mn1 Mn1 0.0 . 4_554 ?
Cu1 Mn1 Mn1 180.0 4 4_554 ?
S2 Mn1 Mn1 57.42(16) . 4_554 ?
S2 Mn1 Mn1 57.42(16) 3 4_554 ?
S2 Mn1 Mn1 57.42(16) 2 4_554 ?
S2 Mn1 Mn1 123.03(16) 6 4_554 ?
S2 Mn1 Mn1 123.03(16) 5 4_554 ?
S2 Mn1 Mn1 123.03(16) 4 4_554 ?
Mn1 Mn1 Mn1 180.0 4 4_554 ?
Cu1 Mn1 Y1 113.00(13) . 5 ?
Cu1 Mn1 Y1 67.00(13) 4 5 ?
S2 Mn1 Y1 55.58(3) . 5 ?
S2 Mn1 Y1 126.62(4) 3 5 ?
S2 Mn1 Y1 126.87(4) 2 5 ?
S2 Mn1 Y1 53.34(7) 6 5 ?
S2 Mn1 Y1 53.09(7) 5 5 ?
S2 Mn1 Y1 124.0(3) 4 5 ?
Mn1 Mn1 Y1 67.00(13) 4 5 ?
Mn1 Mn1 Y1 113.00(13) 4_554 5 ?
Cu1 Mn1 Y1 113.00(13) . 4 ?
Cu1 Mn1 Y1 67.00(13) 4 4 ?
S2 Mn1 Y1 126.87(4) . 4 ?
S2 Mn1 Y1 55.58(3) 3 4 ?
S2 Mn1 Y1 126.62(4) 2 4 ?
S2 Mn1 Y1 124.0(3) 6 4 ?
S2 Mn1 Y1 53.34(7) 5 4 ?
S2 Mn1 Y1 53.09(7) 4 4 ?
Mn1 Mn1 Y1 67.00(13) 4 4 ?
Mn1 Mn1 Y1 113.00(13) 4_554 4 ?
Y1 Mn1 Y1 105.72(15) 5 4 ?
S1 Ge1 S3 113.42(3) . 3_565 ?
S1 Ge1 S3 113.42(3) . 2_665 ?
S3 Ge1 S3 105.25(3) 3_565 2_665 ?
S1 Ge1 S3 113.42(3) . . ?
S3 Ge1 S3 105.25(3) 3_565 . ?
S3 Ge1 S3 105.25(3) 2_665 . ?
Ge1 S1 Y1 113.47(3) . 3_566 ?
Ge1 S1 Y1 113.47(3) . 2_666 ?
Y1 S1 Y1 105.19(3) 3_566 2_666 ?
Ge1 S1 Y1 113.47(3) . 1_556 ?
Y1 S1 Y1 105.19(3) 3_566 1_556 ?
Y1 S1 Y1 105.19(3) 2_666 1_556 ?
Cu1 S2 Mn1 30.47(16) . . ?
Cu1 S2 Mn1 35.14(16) . 4_554 ?
Mn1 S2 Mn1 65.61(2) . 4_554 ?
Cu1 S2 Gd1 76.73(3) . . ?
Mn1 S2 Gd1 80.03(4) . . ?
Mn1 S2 Gd1 77.55(3) 4_554 . ?
Cu1 S2 Y1 76.49(3) . 3 ?
Mn1 S2 Y1 79.83(4) . 3 ?
Mn1 S2 Y1 77.35(3) 4_554 3 ?
Gd1 S2 Y1 152.63(4) . 3 ?
Cu1 S2 Y1 106.32(5) . 5 ?
Mn1 S2 Y1 75.85(16) . 5 ?
Mn1 S2 Y1 141.46(16) 4_554 5 ?
Gd1 S2 Y1 96.54(3) . 5 ?
Y1 S2 Y1 96.29(3) 3 5 ?
Cu1 S2 Y1 109.23(5) . 5_554 ?
Mn1 S2 Y1 139.70(16) . 5_554 ?
Mn1 S2 Y1 74.09(16) 4_554 5_554 ?
Gd1 S2 Y1 91.84(3) . 5_554 ?
Y1 S2 Y1 91.63(3) 3 5_554 ?
Y1 S2 Y1 144.44(4) 5 5_554 ?
Ge1 S3 Gd1 91.37(4) . . ?
Ge1 S3 Y1 88.78(4) . 2_665 ?
Gd1 S3 Y1 110.07(3) . 2_665 ?
Ge1 S3 Y1 120.90(4) . 4_665 ?
Gd1 S3 Y1 142.01(4) . 4_665 ?
Y1 S3 Y1 91.52(3) 2_665 4_665 ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_GA2548_Gd6MnGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266460'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            'Gd6 Ge2 Mn S14'
_chemical_formula_weight         1592.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   9.9310(4)
_cell_length_b                   9.9310(4)
_cell_length_c                   5.7198(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     488.54(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21851
_cell_measurement_theta_min      4.10
_cell_measurement_theta_max      33.21

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.413
_exptl_crystal_F_000             697
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    25.183
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21816
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         33.278
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1266
_reflns_number_gt                1143
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 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)+(0.0122P)²] 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       0.00185(19)
_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   0.029(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1266
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0315
_refine_ls_wR_factor_gt          0.0304
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Gd1 Gd 0.35766(3) 0.22715(3) 0.2720(8) 0.00508(6) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.000000 0.000000 0.0060(8) Uani 0.478(5) 3 d S T P . .
Ge1 Ge 0.666667 0.333333 -0.1460(9) 0.0046(2) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 -0.5248(9) 0.0060(5) Uani 1 3 d S T P . .
S2 S 0.09343(15) 0.25188(15) 0.2460(9) 0.0061(3) Uani 1 1 d . . . . .
S3 S 0.58102(16) 0.48115(16) 0.0111(9) 0.0051(3) 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
Gd1 S2 2.7591(13) . ?
Gd1 S2 2.7881(13) 3 ?
Gd1 S3 2.8131(14) . ?
Gd1 S2 2.8640(16) 5 ?
Gd1 S3 2.8999(15) 2_655 ?
Gd1 S1 2.9400(10) 1_556 ?
Gd1 S3 2.9782(14) 4_665 ?
Gd1 S2 3.1471(16) 5_554 ?
Gd1 Mn1 3.3754(19) 4 ?
Gd1 Mn1 3.480(2) . ?
Mn1 S2 2.603(3) 3 ?
Mn1 S2 2.603(3) . ?
Mn1 S2 2.603(3) 2 ?
Mn1 S2 2.628(3) 6_554 ?
Mn1 S2 2.628(3) 5_554 ?
Mn1 S2 2.628(3) 4_554 ?
Mn1 Mn1 2.85990(15) 4 ?
Mn1 Mn1 2.85990(15) 4_554 ?
Ge1 S1 2.167(2) . ?
Ge1 S3 2.2213(15) 3_665 ?
Ge1 S3 2.2213(15) 2_655 ?
Ge1 S3 2.2213(15) . ?

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
S2 Gd1 S2 86.29(5) . 3 ?
S2 Gd1 S3 104.49(4) . . ?
S2 Gd1 S3 141.89(5) 3 . ?
S2 Gd1 S2 79.65(4) . 5 ?
S2 Gd1 S2 79.17(4) 3 5 ?
S3 Gd1 S2 138.29(4) . 5 ?
S2 Gd1 S3 140.17(4) . 2_655 ?
S2 Gd1 S3 72.90(4) 3 2_655 ?
S3 Gd1 S3 76.02(6) . 2_655 ?
S2 Gd1 S3 126.86(4) 5 2_655 ?
S2 Gd1 S1 149.09(4) . 1_556 ?
S2 Gd1 S1 116.62(3) 3 1_556 ?
S3 Gd1 S1 70.99(4) . 1_556 ?
S2 Gd1 S1 84.49(5) 5 1_556 ?
S3 Gd1 S1 69.82(4) 2_655 1_556 ?
S2 Gd1 S3 71.29(4) . 4_665 ?
S2 Gd1 S3 144.93(4) 3 4_665 ?
S3 Gd1 S3 71.66(3) . 4_665 ?
S2 Gd1 S3 70.68(4) 5 4_665 ?
S3 Gd1 S3 140.47(4) 2_655 4_665 ?
S1 Gd1 S3 78.49(3) 1_556 4_665 ?
S2 Gd1 S2 74.84(4) . 5_554 ?
S2 Gd1 S2 74.46(4) 3 5_554 ?
S3 Gd1 S2 73.47(4) . 5_554 ?
S2 Gd1 S2 144.14(5) 5 5_554 ?
S3 Gd1 S2 67.10(4) 2_655 5_554 ?
S1 Gd1 S2 129.13(5) 1_556 5_554 ?
S3 Gd1 S2 122.26(4) 4_665 5_554 ?
S2 Gd1 Mn1 49.50(5) . 4 ?
S2 Gd1 Mn1 49.36(4) 3 4 ?
S3 Gd1 Mn1 153.98(5) . 4 ?
S2 Gd1 Mn1 48.47(8) 5 4 ?
S3 Gd1 Mn1 122.22(4) 2_655 4 ?
S1 Gd1 Mn1 130.38(8) 1_556 4 ?
S3 Gd1 Mn1 96.18(5) 4_665 4 ?
S2 Gd1 Mn1 95.67(8) 5_554 4 ?
S2 Gd1 Mn1 47.61(4) . . ?
S2 Gd1 Mn1 47.51(4) 3 . ?
S3 Gd1 Mn1 115.83(7) . . ?
S2 Gd1 Mn1 97.75(8) 5 . ?
S3 Gd1 Mn1 95.42(5) 2_655 . ?
S1 Gd1 Mn1 162.387(16) 1_556 . ?
S3 Gd1 Mn1 118.81(4) 4_665 . ?
S2 Gd1 Mn1 46.39(8) 5_554 . ?
Mn1 Gd1 Mn1 49.281(7) 4 . ?
S2 Mn1 S2 93.55(13) 3 . ?
S2 Mn1 S2 93.55(13) 3 2 ?
S2 Mn1 S2 93.54(13) . 2 ?
S2 Mn1 S2 179.16(19) 3 6_554 ?
S2 Mn1 S2 87.03(2) . 6_554 ?
S2 Mn1 S2 87.03(2) 2 6_554 ?
S2 Mn1 S2 87.03(2) 3 5_554 ?
S2 Mn1 S2 87.03(2) . 5_554 ?
S2 Mn1 S2 179.16(19) 2 5_554 ?
S2 Mn1 S2 92.39(13) 6_554 5_554 ?
S2 Mn1 S2 87.03(2) 3 4_554 ?
S2 Mn1 S2 179.16(19) . 4_554 ?
S2 Mn1 S2 87.03(2) 2 4_554 ?
S2 Mn1 S2 92.39(13) 6_554 4_554 ?
S2 Mn1 S2 92.39(13) 5_554 4_554 ?
S2 Mn1 Mn1 57.28(10) 3 4 ?
S2 Mn1 Mn1 57.28(10) . 4 ?
S2 Mn1 Mn1 57.28(10) 2 4 ?
S2 Mn1 Mn1 123.56(9) 6_554 4 ?
S2 Mn1 Mn1 123.56(9) 5_554 4 ?
S2 Mn1 Mn1 123.56(9) 4_554 4 ?
S2 Mn1 Mn1 122.72(10) 3 4_554 ?
S2 Mn1 Mn1 122.72(10) . 4_554 ?
S2 Mn1 Mn1 122.72(10) 2 4_554 ?
S2 Mn1 Mn1 56.44(9) 6_554 4_554 ?
S2 Mn1 Mn1 56.44(9) 5_554 4_554 ?
S2 Mn1 Mn1 56.44(9) 4_554 4_554 ?
Mn1 Mn1 Mn1 180.0 4 4_554 ?
S2 Mn1 Gd1 126.32(4) 3 4_554 ?
S2 Mn1 Gd1 126.97(4) . 4_554 ?
S2 Mn1 Gd1 55.45(4) 2 4_554 ?
S2 Mn1 Gd1 53.60(5) 6_554 4_554 ?
S2 Mn1 Gd1 123.71(17) 5_554 4_554 ?
S2 Mn1 Gd1 52.96(5) 4_554 4_554 ?
Mn1 Mn1 Gd1 112.73(8) 4 4_554 ?
Mn1 Mn1 Gd1 67.27(8) 4_554 4_554 ?
S2 Mn1 Gd1 126.97(4) 3 6_554 ?
S2 Mn1 Gd1 55.45(4) . 6_554 ?
S2 Mn1 Gd1 126.32(4) 2 6_554 ?
S2 Mn1 Gd1 52.96(5) 6_554 6_554 ?
S2 Mn1 Gd1 53.61(5) 5_554 6_554 ?
S2 Mn1 Gd1 123.71(17) 4_554 6_554 ?
Mn1 Mn1 Gd1 112.73(8) 4 6_554 ?
Mn1 Mn1 Gd1 67.27(8) 4_554 6_554 ?
Gd1 Mn1 Gd1 106.03(8) 4_554 6_554 ?
S2 Mn1 Gd1 55.45(4) 3 5_554 ?
S2 Mn1 Gd1 126.32(4) . 5_554 ?
S2 Mn1 Gd1 126.97(4) 2 5_554 ?
S2 Mn1 Gd1 123.71(17) 6_554 5_554 ?
S2 Mn1 Gd1 52.96(5) 5_554 5_554 ?
S2 Mn1 Gd1 53.60(5) 4_554 5_554 ?
Mn1 Mn1 Gd1 112.73(8) 4 5_554 ?
Mn1 Mn1 Gd1 67.27(8) 4_554 5_554 ?
Gd1 Mn1 Gd1 106.03(8) 4_554 5_554 ?
Gd1 Mn1 Gd1 106.03(8) 6_554 5_554 ?
S2 Mn1 Gd1 52.16(5) 3 . ?
S2 Mn1 Gd1 51.51(5) . . ?
S2 Mn1 Gd1 120.73(16) 2 . ?
S2 Mn1 Gd1 127.98(3) 6_554 . ?
S2 Mn1 Gd1 60.11(4) 5_554 . ?
S2 Mn1 Gd1 128.62(3) 4_554 . ?
Mn1 Mn1 Gd1 63.45(7) 4 . ?
Mn1 Mn1 Gd1 116.55(7) 4_554 . ?
Gd1 Mn1 Gd1 176.18(15) 4_554 . ?
Gd1 Mn1 Gd1 76.124(6) 6_554 . ?
Gd1 Mn1 Gd1 76.124(6) 5_554 . ?
S1 Ge1 S3 113.86(4) . 3_665 ?
S1 Ge1 S3 113.86(4) . 2_655 ?
S3 Ge1 S3 104.74(5) 3_665 2_655 ?
S1 Ge1 S3 113.86(4) . . ?
S3 Ge1 S3 104.74(5) 3_665 . ?
S3 Ge1 S3 104.74(5) 2_655 . ?
Ge1 S1 Gd1 113.28(4) . 2_654 ?
Ge1 S1 Gd1 113.28(4) . 1_554 ?
Gd1 S1 Gd1 105.41(5) 2_654 1_554 ?
Ge1 S1 Gd1 113.28(4) . 3_664 ?
Gd1 S1 Gd1 105.41(5) 2_654 3_664 ?
Gd1 S1 Gd1 105.41(5) 1_554 3_664 ?
Mn1 S2 Mn1 66.27(3) . 4 ?
Mn1 S2 Gd1 80.88(4) . . ?
Mn1 S2 Gd1 77.55(4) 4 . ?
Mn1 S2 Gd1 80.33(4) . 2 ?
Mn1 S2 Gd1 77.03(4) 4 2 ?
Gd1 S2 Gd1 152.86(6) . 2 ?
Mn1 S2 Gd1 76.08(10) . 6_554 ?
Mn1 S2 Gd1 142.36(10) 4 6_554 ?
Gd1 S2 Gd1 97.48(5) . 6_554 ?
Gd1 S2 Gd1 96.82(4) 2 6_554 ?
Mn1 S2 Gd1 139.77(11) . 6 ?
Mn1 S2 Gd1 73.50(10) 4 6 ?
Gd1 S2 Gd1 91.17(4) . 6 ?
Gd1 S2 Gd1 90.63(4) 2 6 ?
Gd1 S2 Gd1 144.14(5) 6_554 6 ?
Ge1 S3 Gd1 90.73(5) . . ?
Ge1 S3 Gd1 88.51(5) . 3_665 ?
Gd1 S3 Gd1 109.91(5) . 3_665 ?
Ge1 S3 Gd1 119.82(6) . 4_664 ?
Gd1 S3 Gd1 143.30(5) . 4_664 ?
Gd1 S3 Gd1 91.96(4) 3_665 4_664 ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.243

####################################################################### 
# 
# 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_GA2547_Sm6MnCuGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266454'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            'Cu1.08 Ge2 Mn0.43 S14 Sm6'
_chemical_formula_weight         1588.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.0219(3)
_cell_length_b                   10.0219(3)
_cell_length_c                   5.7484(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     500.01(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13620
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      33.19

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.275
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    23.100
_shelx_estimated_absorpt_T_min   0.228
_shelx_estimated_absorpt_T_max   0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13600
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         33.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1283
_reflns_number_gt                1190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 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)+(0.0084P)²+0.2273P] 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       0.00089(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   0.043(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1283
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0286
_refine_ls_wR_factor_gt          0.0279
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
Sm1 Sm 0.35709(2) 0.22858(2) -0.0341(4) 0.00481(6) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.000000 0.000000 0.0068(7) Uani 0.539(4) 3 d S T P . .
Mn1 Mn 0.000000 0.000000 0.2379(15) 0.0029(17) Uani 0.213(5) 3 d S T P . .
Ge1 Ge 0.666667 0.333333 0.3834(5) 0.00440(18) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 0.7612(6) 0.0058(4) Uani 1 3 d S T P . .
S2 S 0.09189(12) 0.25339(13) -0.0136(5) 0.0060(2) Uani 1 1 d . . . . .
S3 S 0.58223(14) 0.48039(14) 0.2280(5) 0.0050(2) 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
Sm1 S2 2.7929(11) . ?
Sm1 S2 2.8064(11) 3 ?
Sm1 S3 2.8347(12) . ?
Sm1 S2 2.9033(16) 5_554 ?
Sm1 S3 2.9334(13) 2_655 ?
Sm1 S1 2.9758(9) 1_554 ?
Sm1 S3 2.9956(13) 4_664 ?
Sm1 S2 3.1284(16) 5 ?
Sm1 Cu1 3.1456(3) . ?
Sm1 Mn1 3.402(3) 4_554 ?
Sm1 Mn1 3.507(4) . ?
Cu1 Mn1 1.368(9) . ?
Cu1 Mn1 1.507(9) 4_554 ?
Cu1 S2 2.2281(11) . ?
Cu1 S2 2.2281(11) 2 ?
Cu1 S2 2.2281(11) 3 ?
Cu1 Cu1 2.87420(15) 4 ?
Cu1 Cu1 2.87420(15) 4_554 ?
Mn1 S2 2.646(5) 5 ?
Mn1 S2 2.646(5) 6 ?
Mn1 S2 2.646(5) 4 ?
Mn1 S2 2.655(5) . ?
Mn1 S2 2.655(5) 2 ?
Mn1 S2 2.655(5) 3 ?
Mn1 Mn1 2.87418(15) 4_554 ?
Mn1 Mn1 2.87422(16) 4 ?
Ge1 S1 2.172(2) . ?
Ge1 S3 2.2210(13) 3_665 ?
Ge1 S3 2.2210(13) 2_655 ?
Ge1 S3 2.2210(13) . ?

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
S2 Sm1 S2 87.07(5) . 3 ?
S2 Sm1 S3 105.52(4) . . ?
S2 Sm1 S3 141.82(4) 3 . ?
S2 Sm1 S2 79.30(4) . 5_554 ?
S2 Sm1 S2 79.08(4) 3 5_554 ?
S3 Sm1 S2 138.08(4) . 5_554 ?
S2 Sm1 S3 140.89(4) . 2_655 ?
S2 Sm1 S3 72.79(4) 3 2_655 ?
S3 Sm1 S3 75.25(5) . 2_655 ?
S2 Sm1 S3 126.82(3) 5_554 2_655 ?
S2 Sm1 S1 148.87(4) . 1_554 ?
S2 Sm1 S1 115.39(3) 3 1_554 ?
S3 Sm1 S1 70.77(4) . 1_554 ?
S2 Sm1 S1 84.01(4) 5_554 1_554 ?
S3 Sm1 S1 69.46(4) 2_655 1_554 ?
S2 Sm1 S3 70.83(3) . 4_664 ?
S2 Sm1 S3 145.00(4) 3 4_664 ?
S3 Sm1 S3 72.07(2) . 4_664 ?
S2 Sm1 S3 70.55(3) 5_554 4_664 ?
S3 Sm1 S3 140.33(3) 2_655 4_664 ?
S1 Sm1 S3 78.91(3) 1_554 4_664 ?
S2 Sm1 S2 75.53(4) . 5 ?
S2 Sm1 S2 75.34(4) 3 5 ?
S3 Sm1 S2 73.38(3) . 5 ?
S2 Sm1 S2 144.71(4) 5_554 5 ?
S3 Sm1 S2 67.19(3) 2_655 5 ?
S1 Sm1 S2 129.03(4) 1_554 5 ?
S3 Sm1 S2 121.99(3) 4_664 5 ?
S2 Sm1 Cu1 43.57(2) . . ?
S2 Sm1 Cu1 43.50(2) 3 . ?
S3 Sm1 Cu1 136.43(4) . . ?
S2 Sm1 Cu1 75.25(5) 5_554 . ?
S3 Sm1 Cu1 109.18(4) 2_655 . ?
S1 Sm1 Cu1 152.55(4) 1_554 . ?
S3 Sm1 Cu1 109.92(3) 4_664 . ?
S2 Sm1 Cu1 69.46(5) 5 . ?
S2 Sm1 Mn1 49.37(6) . 4_554 ?
S2 Sm1 Mn1 49.30(6) 3 4_554 ?
S3 Sm1 Mn1 154.86(7) . 4_554 ?
S2 Sm1 Mn1 49.02(13) 5_554 4_554 ?
S3 Sm1 Mn1 122.09(6) 2_655 4_554 ?
S1 Sm1 Mn1 130.19(12) 1_554 4_554 ?
S3 Sm1 Mn1 96.48(8) 4_664 4_554 ?
S2 Sm1 Mn1 95.69(13) 5 4_554 ?
Cu1 Sm1 Mn1 26.23(14) . 4_554 ?
S2 Sm1 Mn1 48.22(5) . . ?
S2 Sm1 Mn1 48.17(5) 3 . ?
S3 Sm1 Mn1 116.27(11) . . ?
S2 Sm1 Mn1 98.15(12) 5_554 . ?
S3 Sm1 Mn1 95.41(8) 2_655 . ?
S1 Sm1 Mn1 161.813(17) 1_554 . ?
S3 Sm1 Mn1 118.92(4) 4_664 . ?
S2 Sm1 Mn1 46.56(12) 5 . ?
Cu1 Sm1 Mn1 22.90(13) . . ?
Mn1 Sm1 Mn1 49.133(8) 4_554 . ?
Mn1 Cu1 Mn1 180.0 . 4_554 ?
Mn1 Cu1 S2 92.01(8) . . ?
Mn1 Cu1 S2 87.99(8) 4_554 . ?
Mn1 Cu1 S2 92.01(8) . 2 ?
Mn1 Cu1 S2 87.99(8) 4_554 2 ?
S2 Cu1 S2 119.878(9) . 2 ?
Mn1 Cu1 S2 92.01(8) . 3 ?
Mn1 Cu1 S2 87.99(8) 4_554 3 ?
S2 Cu1 S2 119.879(9) . 3 ?
S2 Cu1 S2 119.878(9) 2 3 ?
Mn1 Cu1 Cu1 0.000(1) . 4 ?
Mn1 Cu1 Cu1 180.0 4_554 4 ?
S2 Cu1 Cu1 92.01(8) . 4 ?
S2 Cu1 Cu1 92.01(8) 2 4 ?
S2 Cu1 Cu1 92.01(8) 3 4 ?
Mn1 Cu1 Cu1 180.0 . 4_554 ?
Mn1 Cu1 Cu1 0.000(1) 4_554 4_554 ?
S2 Cu1 Cu1 87.99(8) . 4_554 ?
S2 Cu1 Cu1 87.99(8) 2 4_554 ?
S2 Cu1 Cu1 87.99(8) 3 4_554 ?
Cu1 Cu1 Cu1 180.0 4 4_554 ?
Mn1 Cu1 Sm1 93.57(4) . 3 ?
Mn1 Cu1 Sm1 86.43(4) 4_554 3 ?
S2 Cu1 Sm1 174.42(12) . 3 ?
S2 Cu1 Sm1 60.12(3) 2 3 ?
S2 Cu1 Sm1 59.76(3) 3 3 ?
Cu1 Cu1 Sm1 93.57(4) 4 3 ?
Cu1 Cu1 Sm1 86.43(4) 4_554 3 ?
Mn1 Cu1 Sm1 93.57(4) . 2 ?
Mn1 Cu1 Sm1 86.43(4) 4_554 2 ?
S2 Cu1 Sm1 60.12(3) . 2 ?
S2 Cu1 Sm1 59.76(3) 2 2 ?
S2 Cu1 Sm1 174.42(12) 3 2 ?
Cu1 Cu1 Sm1 93.57(4) 4 2 ?
Cu1 Cu1 Sm1 86.43(4) 4_554 2 ?
Sm1 Cu1 Sm1 119.615(10) 3 2 ?
Mn1 Cu1 Sm1 93.57(4) . . ?
Mn1 Cu1 Sm1 86.43(4) 4_554 . ?
S2 Cu1 Sm1 59.76(3) . . ?
S2 Cu1 Sm1 174.42(12) 2 . ?
S2 Cu1 Sm1 60.12(3) 3 . ?
Cu1 Cu1 Sm1 93.57(4) 4 . ?
Cu1 Cu1 Sm1 86.43(4) 4_554 . ?
Sm1 Cu1 Sm1 119.615(10) 3 . ?
Sm1 Cu1 Sm1 119.615(10) 2 . ?
Cu1 Mn1 Cu1 180.0 . 4 ?
Cu1 Mn1 S2 122.68(15) . 5 ?
Cu1 Mn1 S2 57.32(15) 4 5 ?
Cu1 Mn1 S2 122.68(15) . 6 ?
Cu1 Mn1 S2 57.32(15) 4 6 ?
S2 Mn1 S2 93.6(2) 5 6 ?
Cu1 Mn1 S2 122.68(15) . 4 ?
Cu1 Mn1 S2 57.32(15) 4 4 ?
S2 Mn1 S2 93.6(2) 5 4 ?
S2 Mn1 S2 93.6(2) 6 4 ?
Cu1 Mn1 S2 57.01(15) . . ?
Cu1 Mn1 S2 122.99(15) 4 . ?
S2 Mn1 S2 86.621(18) 5 . ?
S2 Mn1 S2 86.621(18) 6 . ?
S2 Mn1 S2 179.7(3) 4 . ?
Cu1 Mn1 S2 57.01(15) . 2 ?
Cu1 Mn1 S2 122.99(15) 4 2 ?
S2 Mn1 S2 179.7(3) 5 2 ?
S2 Mn1 S2 86.621(18) 6 2 ?
S2 Mn1 S2 86.621(18) 4 2 ?
S2 Mn1 S2 93.2(2) . 2 ?
Cu1 Mn1 S2 57.01(15) . 3 ?
Cu1 Mn1 S2 122.99(15) 4 3 ?
S2 Mn1 S2 86.621(18) 5 3 ?
S2 Mn1 S2 179.7(3) 6 3 ?
S2 Mn1 S2 86.621(18) 4 3 ?
S2 Mn1 S2 93.2(2) . 3 ?
S2 Mn1 S2 93.2(2) 2 3 ?
Cu1 Mn1 Mn1 0.0 . 4_554 ?
Cu1 Mn1 Mn1 180.0 4 4_554 ?
S2 Mn1 Mn1 122.68(15) 5 4_554 ?
S2 Mn1 Mn1 122.68(15) 6 4_554 ?
S2 Mn1 Mn1 122.68(15) 4 4_554 ?
S2 Mn1 Mn1 57.01(15) . 4_554 ?
S2 Mn1 Mn1 57.01(15) 2 4_554 ?
S2 Mn1 Mn1 57.01(15) 3 4_554 ?
Cu1 Mn1 Mn1 180.0 . 4 ?
Cu1 Mn1 Mn1 0.0 4 4 ?
S2 Mn1 Mn1 57.32(15) 5 4 ?
S2 Mn1 Mn1 57.32(15) 6 4 ?
S2 Mn1 Mn1 57.32(15) 4 4 ?
S2 Mn1 Mn1 122.99(15) . 4 ?
S2 Mn1 Mn1 122.99(15) 2 4 ?
S2 Mn1 Mn1 122.99(15) 3 4 ?
Mn1 Mn1 Mn1 180.0 4_554 4 ?
Cu1 Mn1 Sm1 112.66(13) . 6 ?
Cu1 Mn1 Sm1 67.34(13) 4 6 ?
S2 Mn1 Sm1 53.54(7) 5 6 ?
S2 Mn1 Sm1 53.24(7) 6 6 ?
S2 Mn1 Sm1 124.7(3) 4 6 ?
S2 Mn1 Sm1 55.65(4) . 6 ?
S2 Mn1 Sm1 126.49(5) 2 6 ?
S2 Mn1 Sm1 126.79(5) 3 6 ?
Mn1 Mn1 Sm1 112.66(13) 4_554 6 ?
Mn1 Mn1 Sm1 67.34(13) 4 6 ?
Cu1 Mn1 Sm1 112.66(13) . 4 ?
Cu1 Mn1 Sm1 67.34(13) 4 4 ?
S2 Mn1 Sm1 124.7(3) 5 4 ?
S2 Mn1 Sm1 53.54(7) 6 4 ?
S2 Mn1 Sm1 53.24(7) 4 4 ?
S2 Mn1 Sm1 126.79(5) . 4 ?
S2 Mn1 Sm1 55.65(4) 2 4 ?
S2 Mn1 Sm1 126.49(5) 3 4 ?
Mn1 Mn1 Sm1 112.66(13) 4_554 4 ?
Mn1 Mn1 Sm1 67.34(13) 4 4 ?
Sm1 Mn1 Sm1 106.11(14) 6 4 ?
S1 Ge1 S3 113.71(4) . 3_665 ?
S1 Ge1 S3 113.71(4) . 2_655 ?
S3 Ge1 S3 104.92(4) 3_665 2_655 ?
S1 Ge1 S3 113.71(4) . . ?
S3 Ge1 S3 104.92(4) 3_665 . ?
S3 Ge1 S3 104.92(4) 2_655 . ?
Ge1 S1 Sm1 113.29(4) . 2_656 ?
Ge1 S1 Sm1 113.29(4) . 3_666 ?
Sm1 S1 Sm1 105.39(4) 2_656 3_666 ?
Ge1 S1 Sm1 113.29(4) . 1_556 ?
Sm1 S1 Sm1 105.39(4) 2_656 1_556 ?
Sm1 S1 Sm1 105.39(4) 3_666 1_556 ?
Cu1 S2 Mn1 34.69(16) . 4_554 ?
Cu1 S2 Mn1 30.99(16) . . ?
Mn1 S2 Mn1 65.67(3) 4_554 . ?
Cu1 S2 Sm1 76.67(3) . . ?
Mn1 S2 Sm1 77.39(3) 4_554 . ?
Mn1 S2 Sm1 80.11(4) . . ?
Cu1 S2 Sm1 76.38(3) . 2 ?
Mn1 S2 Sm1 77.16(4) 4_554 2 ?
Mn1 S2 Sm1 79.87(4) . 2 ?
Sm1 S2 Sm1 152.41(5) . 2 ?
Cu1 S2 Sm1 106.32(9) . 6 ?
Mn1 S2 Sm1 141.01(16) 4_554 6 ?
Mn1 S2 Sm1 75.33(15) . 6 ?
Sm1 S2 Sm1 96.68(4) . 6 ?
Sm1 S2 Sm1 96.39(4) 2 6 ?
Cu1 S2 Sm1 108.97(8) . 6_554 ?
Mn1 S2 Sm1 74.28(15) 4_554 6_554 ?
Mn1 S2 Sm1 139.96(16) . 6_554 ?
Sm1 S2 Sm1 91.74(4) . 6_554 ?
Sm1 S2 Sm1 91.48(4) 2 6_554 ?
Sm1 S2 Sm1 144.71(4) 6 6_554 ?
Ge1 S3 Sm1 91.19(4) . . ?
Ge1 S3 Sm1 88.64(4) . 3_665 ?
Sm1 S3 Sm1 110.31(4) . 3_665 ?
Ge1 S3 Sm1 120.22(5) . 4_665 ?
Sm1 S3 Sm1 142.48(5) . 4_665 ?
Sm1 S3 Sm1 91.76(4) 3_665 4_665 ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.223

####################################################################### 
# 
# 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_GA2551_(YLaCeSmGd)6CuGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266456'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            
'Ce1.20 Cu1.90 Gd1.20 Ge2 La1.20 S14 Sm1.20 Y1.20'
_chemical_formula_weight         1525.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1311(4)
_cell_length_b                   10.1311(4)
_cell_length_c                   5.8113(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     516.56(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15075
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      33.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.904
_exptl_crystal_F_000             679
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    21.653
_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15047
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.023
_diffrn_reflns_theta_max         33.253
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1317
_reflns_number_gt                1252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 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)+(0.0075P)²+0.0877P] 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       0.00115(15)
_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   0.056(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1317
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0255
_refine_ls_wR_factor_gt          0.0252
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Ce1 Ce 0.64276(2) 0.77177(2) -0.03506(14) 0.00494(5) Uani 0.2 1 d . . P . .
Gd1 Gd 0.64276(2) 0.77177(2) -0.03506(14) 0.00494(5) Uani 0.2 1 d . . P . .
La1 La 0.64276(2) 0.77177(2) -0.03506(14) 0.00494(5) Uani 0.2 1 d . . P . .
Sm1 Sm 0.64276(2) 0.77177(2) -0.03506(14) 0.00494(5) Uani 0.2 1 d . . P . .
Y1 Y 0.64276(2) 0.77177(2) -0.03506(14) 0.00494(5) Uani 0.2 1 d . . P . .
Cu1 Cu 0.000000 0.000000 0.000000 0.0069(3) Uani 0.971(3) 3 d S T P . .
Ge1 Ge 0.333333 0.666667 0.3823(2) 0.00555(15) Uani 1 3 d S T P . .
S1 S 0.333333 0.666667 0.7572(3) 0.0089(4) Uani 1 3 d S T P . .
S2 S 0.83770(10) 1.09241(10) -0.0157(2) 0.00708(17) Uani 1 1 d . . . . .
S3 S 0.41785(12) 0.52135(12) 0.2297(2) 0.00699(19) 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
Ce1 S2 2.8290(9) 2_765 ?
Ce1 S2 2.8372(9) . ?
Ce1 S3 2.8661(10) . ?
Ce1 S2 2.9384(11) 6_654 ?
Ce1 S3 2.9714(11) 2_665 ?
Ce1 S1 3.0135(7) 1_554 ?
Ce1 S3 3.0400(10) 4_664 ?
Ce1 S2 3.1526(11) 6_655 ?
Ce1 Cu1 3.1809(2) 1_665 ?
Cu1 S2 2.2645(9) 3_565 ?
Cu1 S2 2.2645(9) 2_655 ?
Cu1 S2 2.2645(9) 1_445 ?
Cu1 Cu1 2.90565(15) 4 ?
Cu1 Cu1 2.90565(15) 4_554 ?
Ge1 S1 2.1784(17) . ?
Ge1 S3 2.2244(11) . ?
Ge1 S3 2.2244(11) 2_665 ?
Ge1 S3 2.2244(11) 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
S2 Ce1 S2 87.52(4) 2_765 . ?
S2 Ce1 S3 105.47(3) 2_765 . ?
S2 Ce1 S3 141.48(3) . . ?
S2 Ce1 S2 79.34(3) 2_765 6_654 ?
S2 Ce1 S2 79.21(3) . 6_654 ?
S3 Ce1 S2 138.22(3) . 6_654 ?
S2 Ce1 S3 141.14(3) 2_765 2_665 ?
S2 Ce1 S3 73.13(3) . 2_665 ?
S3 Ce1 S3 74.47(4) . 2_665 ?
S2 Ce1 S3 127.22(3) 6_654 2_665 ?
S2 Ce1 S1 148.29(3) 2_765 1_554 ?
S2 Ce1 S1 115.22(2) . 1_554 ?
S3 Ce1 S1 71.10(3) . 1_554 ?
S2 Ce1 S1 83.48(3) 6_654 1_554 ?
S3 Ce1 S1 69.72(3) 2_665 1_554 ?
S2 Ce1 S3 70.31(3) 2_765 4_664 ?
S2 Ce1 S3 145.21(3) . 4_664 ?
S3 Ce1 S3 72.17(2) . 4_664 ?
S2 Ce1 S3 70.75(3) 6_654 4_664 ?
S3 Ce1 S3 139.96(3) 2_665 4_664 ?
S1 Ce1 S3 78.95(2) 1_554 4_664 ?
S2 Ce1 S2 75.79(3) 2_765 6_655 ?
S2 Ce1 S2 75.67(3) . 6_655 ?
S3 Ce1 S2 72.88(3) . 6_655 ?
S2 Ce1 S2 145.11(3) 6_654 6_655 ?
S3 Ce1 S2 67.01(3) 2_665 6_655 ?
S1 Ce1 S2 129.26(3) 1_554 6_655 ?
S3 Ce1 S2 121.45(3) 4_664 6_655 ?
S2 Ce1 Cu1 43.784(19) 2_765 1_665 ?
S2 Ce1 Cu1 43.743(19) . 1_665 ?
S3 Ce1 Cu1 136.15(2) . 1_665 ?
S2 Ce1 Cu1 75.60(2) 6_654 1_665 ?
S3 Ce1 Cu1 109.45(2) 2_665 1_665 ?
S1 Ce1 Cu1 152.50(2) 1_554 1_665 ?
S3 Ce1 Cu1 109.85(2) 4_664 1_665 ?
S2 Ce1 Cu1 69.52(2) 6_655 1_665 ?
S2 Cu1 S2 119.838(5) 3_565 2_655 ?
S2 Cu1 S2 119.838(5) 3_565 1_445 ?
S2 Cu1 S2 119.838(5) 2_655 1_445 ?
S2 Cu1 Cu1 92.31(3) 3_565 4 ?
S2 Cu1 Cu1 92.31(3) 2_655 4 ?
S2 Cu1 Cu1 92.31(3) 1_445 4 ?
S2 Cu1 Cu1 87.69(3) 3_565 4_554 ?
S2 Cu1 Cu1 87.69(3) 2_655 4_554 ?
S2 Cu1 Cu1 87.69(3) 1_445 4_554 ?
Cu1 Cu1 Cu1 180.0 4 4_554 ?
S2 Cu1 Ce1 174.01(4) 3_565 1_445 ?
S2 Cu1 Ce1 59.82(2) 2_655 1_445 ?
S2 Cu1 Ce1 60.03(2) 1_445 1_445 ?
Cu1 Cu1 Ce1 93.672(15) 4 1_445 ?
Cu1 Cu1 Ce1 86.328(15) 4_554 1_445 ?
S2 Cu1 Ce1 60.03(2) 3_565 3_565 ?
S2 Cu1 Ce1 174.01(4) 2_655 3_565 ?
S2 Cu1 Ce1 59.82(2) 1_445 3_565 ?
Cu1 Cu1 Ce1 93.672(15) 4 3_565 ?
Cu1 Cu1 Ce1 86.328(15) 4_554 3_565 ?
Ce1 Cu1 Ce1 119.594(3) 1_445 3_565 ?
S2 Cu1 Ce1 59.82(2) 3_565 2_655 ?
S2 Cu1 Ce1 60.03(2) 2_655 2_655 ?
S2 Cu1 Ce1 174.01(4) 1_445 2_655 ?
Cu1 Cu1 Ce1 93.672(15) 4 2_655 ?
Cu1 Cu1 Ce1 86.328(15) 4_554 2_655 ?
Ce1 Cu1 Ce1 119.594(3) 1_445 2_655 ?
Ce1 Cu1 Ce1 119.594(3) 3_565 2_655 ?
S1 Ge1 S3 113.50(3) . . ?
S1 Ge1 S3 113.50(3) . 2_665 ?
S3 Ge1 S3 105.16(3) . 2_665 ?
S1 Ge1 S3 113.50(3) . 3_565 ?
S3 Ge1 S3 105.16(3) . 3_565 ?
S3 Ge1 S3 105.16(3) 2_665 3_565 ?
Ge1 S1 Ce1 113.62(3) . 2_666 ?
Ge1 S1 Ce1 113.62(3) . 1_556 ?
Ce1 S1 Ce1 105.02(3) 2_666 1_556 ?
Ge1 S1 Ce1 113.62(3) . 3_566 ?
Ce1 S1 Ce1 105.02(3) 2_666 3_566 ?
Ce1 S1 Ce1 105.02(3) 1_556 3_566 ?
Cu1 S2 Ce1 76.40(3) 1_665 3_675 ?
Cu1 S2 Ce1 76.23(3) 1_665 . ?
Ce1 S2 Ce1 152.03(4) 3_675 . ?
Cu1 S2 Ce1 105.76(4) 1_665 5_565 ?
Ce1 S2 Ce1 96.50(3) 3_675 5_565 ?
Ce1 S2 Ce1 96.32(3) . 5_565 ?
Cu1 S2 Ce1 109.12(4) 1_665 5_564 ?
Ce1 S2 Ce1 91.85(3) 3_675 5_564 ?
Ce1 S2 Ce1 91.70(3) . 5_564 ?
Ce1 S2 Ce1 145.11(3) 5_565 5_564 ?
Ge1 S3 Ce1 91.54(4) . . ?
Ge1 S3 Ce1 88.82(4) . 3_565 ?
Ce1 S3 Ce1 110.00(3) . 3_565 ?
Ge1 S3 Ce1 120.71(4) . 4_665 ?
Ce1 S3 Ce1 142.09(4) . 4_665 ?
Ce1 S3 Ce1 91.43(3) 3_565 4_665 ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.164

####################################################################### 
# 
# 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_GA2546_Sm6MnGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266458'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            'Ge2 Mn S14 Sm6'
_chemical_formula_weight         1551.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.0192(5)
_cell_length_b                   10.0192(5)
_cell_length_c                   5.7239(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     497.61(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14.385
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      33.13

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.176
_exptl_crystal_F_000             685
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    22.433
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14353
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         33.168
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1282
_reflns_number_gt                1037
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²] 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       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1282
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0500
_refine_ls_wR_factor_gt          0.0463
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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
Sm1 Sm -0.22890(5) -0.35720(5) 0.2669(15) 0.00427(11) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.000000 0.000000 0.0048(15) Uani 0.486(10) 3 d S T P . .
Ge1 Ge -0.333333 -0.666667 -0.1504(15) 0.0034(4) Uani 1 3 d S T P . .
S1 S -0.333333 -0.666667 -0.5296(16) 0.0047(9) Uani 1 3 d S T P . .
S2 S -0.2505(3) -0.0908(3) 0.2462(16) 0.0056(5) Uani 1 1 d . . . . .
S3 S -0.4814(3) -0.5831(3) 0.0045(15) 0.0040(5) 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
Sm1 S2 2.786(2) . ?
Sm1 S2 2.802(2) 2 ?
Sm1 S3 2.838(3) . ?
Sm1 S2 2.900(3) 6 ?
Sm1 S3 2.925(3) 3_545 ?
Sm1 S1 2.9698(15) 1_556 ?
Sm1 S3 2.983(3) 4_445 ?
Sm1 S2 3.125(3) 6_554 ?
Sm1 Mn1 3.412(3) 4 ?
Sm1 Mn1 3.492(4) . ?
Mn1 S2 2.613(5) 3 ?
Mn1 S2 2.613(5) 2 ?
Mn1 S2 2.613(5) . ?
Mn1 S2 2.637(6) 6_554 ?
Mn1 S2 2.637(6) 5_554 ?
Mn1 S2 2.637(6) 4_554 ?
Mn1 Mn1 2.8619(2) 4 ?
Mn1 Mn1 2.8619(2) 4_554 ?
Ge1 S1 2.171(4) . ?
Ge1 S3 2.220(3) 3_545 ?
Ge1 S3 2.220(3) 2_445 ?
Ge1 S3 2.220(3) . ?

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
S2 Sm1 S2 86.01(10) . 2 ?
S2 Sm1 S3 106.04(8) . . ?
S2 Sm1 S3 142.12(9) 2 . ?
S2 Sm1 S2 78.81(8) . 6 ?
S2 Sm1 S2 78.54(8) 2 6 ?
S3 Sm1 S2 138.45(7) . 6 ?
S2 Sm1 S3 140.51(8) . 3_545 ?
S2 Sm1 S3 73.06(8) 2 3_545 ?
S3 Sm1 S3 75.42(10) . 3_545 ?
S2 Sm1 S3 126.84(7) 6 3_545 ?
S2 Sm1 S1 149.46(7) . 1_556 ?
S2 Sm1 S1 115.83(6) 2 1_556 ?
S3 Sm1 S1 70.53(7) . 1_556 ?
S2 Sm1 S1 84.75(8) 6 1_556 ?
S3 Sm1 S1 69.37(7) 3_545 1_556 ?
S2 Sm1 S3 71.19(7) . 4_445 ?
S2 Sm1 S3 144.60(8) 2 4_445 ?
S3 Sm1 S3 72.02(5) . 4_445 ?
S2 Sm1 S3 70.86(7) 6 4_445 ?
S3 Sm1 S3 140.58(7) 3_545 4_445 ?
S1 Sm1 S3 79.18(6) 1_556 4_445 ?
S2 Sm1 S2 75.04(8) . 6_554 ?
S2 Sm1 S2 74.82(7) 2 6_554 ?
S3 Sm1 S2 74.03(7) . 6_554 ?
S2 Sm1 S2 143.60(9) 6 6_554 ?
S3 Sm1 S2 67.41(7) 3_545 6_554 ?
S1 Sm1 S2 129.29(8) 1_556 6_554 ?
S3 Sm1 S2 122.05(7) 4_445 6_554 ?
S2 Sm1 Mn1 49.09(8) . 4 ?
S2 Sm1 Mn1 49.02(8) 2 4 ?
S3 Sm1 Mn1 155.13(8) . 4 ?
S2 Sm1 Mn1 48.07(14) 6 4 ?
S3 Sm1 Mn1 122.05(8) 3_545 4 ?
S1 Sm1 Mn1 130.01(14) 1_556 4 ?
S3 Sm1 Mn1 96.22(9) 4_445 4 ?
S2 Sm1 Mn1 95.52(14) 6_554 4 ?
S2 Sm1 Mn1 47.57(7) . . ?
S2 Sm1 Mn1 47.51(7) 2 . ?
S3 Sm1 Mn1 116.91(13) . . ?
S2 Sm1 Mn1 97.04(14) 6 . ?
S3 Sm1 Mn1 95.60(9) 3_545 . ?
S1 Sm1 Mn1 161.72(2) 1_556 . ?
S3 Sm1 Mn1 118.66(6) 4_445 . ?
S2 Sm1 Mn1 46.56(14) 6_554 . ?
Mn1 Sm1 Mn1 48.964(10) 4 . ?
S2 Mn1 S2 93.7(2) 3 2 ?
S2 Mn1 S2 93.7(2) 3 . ?
S2 Mn1 S2 93.7(2) 2 . ?
S2 Mn1 S2 179.2(3) 3 6_554 ?
S2 Mn1 S2 86.89(4) 2 6_554 ?
S2 Mn1 S2 86.89(4) . 6_554 ?
S2 Mn1 S2 86.89(4) 3 5_554 ?
S2 Mn1 S2 179.2(3) 2 5_554 ?
S2 Mn1 S2 86.89(4) . 5_554 ?
S2 Mn1 S2 92.6(2) 6_554 5_554 ?
S2 Mn1 S2 86.89(4) 3 4_554 ?
S2 Mn1 S2 86.89(4) 2 4_554 ?
S2 Mn1 S2 179.2(3) . 4_554 ?
S2 Mn1 S2 92.6(2) 6_554 4_554 ?
S2 Mn1 S2 92.6(2) 5_554 4_554 ?
S2 Mn1 Mn1 57.37(18) 3 4 ?
S2 Mn1 Mn1 57.37(18) 2 4 ?
S2 Mn1 Mn1 57.37(18) . 4 ?
S2 Mn1 Mn1 123.44(17) 6_554 4 ?
S2 Mn1 Mn1 123.44(17) 5_554 4 ?
S2 Mn1 Mn1 123.43(17) 4_554 4 ?
S2 Mn1 Mn1 122.63(18) 3 4_554 ?
S2 Mn1 Mn1 122.63(18) 2 4_554 ?
S2 Mn1 Mn1 122.63(18) . 4_554 ?
S2 Mn1 Mn1 56.56(17) 6_554 4_554 ?
S2 Mn1 Mn1 56.57(17) 5_554 4_554 ?
S2 Mn1 Mn1 56.57(17) 4_554 4_554 ?
Mn1 Mn1 Mn1 180.0 4 4_554 ?
S2 Mn1 Sm1 126.57(7) 3 5_554 ?
S2 Mn1 Sm1 126.94(7) 2 5_554 ?
S2 Mn1 Sm1 55.65(8) . 5_554 ?
S2 Mn1 Sm1 53.35(9) 6_554 5_554 ?
S2 Mn1 Sm1 52.98(9) 5_554 5_554 ?
S2 Mn1 Sm1 123.5(3) 4_554 5_554 ?
Mn1 Mn1 Sm1 113.02(13) 4 5_554 ?
Mn1 Mn1 Sm1 66.98(13) 4_554 5_554 ?
S2 Mn1 Sm1 55.65(8) 3 4_554 ?
S2 Mn1 Sm1 126.57(7) 2 4_554 ?
S2 Mn1 Sm1 126.94(7) . 4_554 ?
S2 Mn1 Sm1 123.5(3) 6_554 4_554 ?
S2 Mn1 Sm1 53.35(9) 5_554 4_554 ?
S2 Mn1 Sm1 52.98(9) 4_554 4_554 ?
Mn1 Mn1 Sm1 113.02(13) 4 4_554 ?
Mn1 Mn1 Sm1 66.98(13) 4_554 4_554 ?
Sm1 Mn1 Sm1 105.70(15) 5_554 4_554 ?
S2 Mn1 Sm1 126.94(7) 3 6_554 ?
S2 Mn1 Sm1 55.65(8) 2 6_554 ?
S2 Mn1 Sm1 126.57(7) . 6_554 ?
S2 Mn1 Sm1 52.98(9) 6_554 6_554 ?
S2 Mn1 Sm1 123.5(3) 5_554 6_554 ?
S2 Mn1 Sm1 53.35(9) 4_554 6_554 ?
Mn1 Mn1 Sm1 113.02(13) 4 6_554 ?
Mn1 Mn1 Sm1 66.98(13) 4_554 6_554 ?
Sm1 Mn1 Sm1 105.70(15) 5_554 6_554 ?
Sm1 Mn1 Sm1 105.70(15) 4_554 6_554 ?
S2 Mn1 Sm1 121.4(3) 3 . ?
S2 Mn1 Sm1 52.26(9) 2 . ?
S2 Mn1 Sm1 51.90(9) . . ?
S2 Mn1 Sm1 59.38(7) 6_554 . ?
S2 Mn1 Sm1 127.86(6) 5_554 . ?
S2 Mn1 Sm1 128.23(6) 4_554 . ?
Mn1 Mn1 Sm1 64.06(13) 4 . ?
Mn1 Mn1 Sm1 115.94(13) 4_554 . ?
Sm1 Mn1 Sm1 75.952(8) 5_554 . ?
Sm1 Mn1 Sm1 177.1(3) 4_554 . ?
Sm1 Mn1 Sm1 75.953(8) 6_554 . ?
S1 Ge1 S3 113.53(7) . 3_545 ?
S1 Ge1 S3 113.53(7) . 2_445 ?
S3 Ge1 S3 105.12(8) 3_545 2_445 ?
S1 Ge1 S3 113.53(7) . . ?
S3 Ge1 S3 105.12(8) 3_545 . ?
S3 Ge1 S3 105.12(8) 2_445 . ?
Ge1 S1 Sm1 113.09(7) . 3_544 ?
Ge1 S1 Sm1 113.09(7) . 2_444 ?
Sm1 S1 Sm1 105.63(7) 3_544 2_444 ?
Ge1 S1 Sm1 113.09(7) . 1_554 ?
Sm1 S1 Sm1 105.63(7) 3_544 1_554 ?
Sm1 S1 Sm1 105.63(7) 2_444 1_554 ?
Mn1 S2 Mn1 66.07(6) . 4 ?
Mn1 S2 Sm1 80.53(7) . . ?
Mn1 S2 Sm1 77.92(7) 4 . ?
Mn1 S2 Sm1 80.23(8) . 3 ?
Mn1 S2 Sm1 77.63(7) 4 3 ?
Sm1 S2 Sm1 153.45(11) . 3 ?
Mn1 S2 Sm1 76.28(18) . 5_554 ?
Mn1 S2 Sm1 142.34(19) 4 5_554 ?
Sm1 S2 Sm1 96.69(9) . 5_554 ?
Sm1 S2 Sm1 96.32(9) 3 5_554 ?
Mn1 S2 Sm1 140.1(2) . 5 ?
Mn1 S2 Sm1 74.06(18) 4 5 ?
Sm1 S2 Sm1 91.72(8) . 5 ?
Sm1 S2 Sm1 91.41(8) 3 5 ?
Sm1 S2 Sm1 143.60(9) 5_554 5 ?
Ge1 S3 Sm1 90.85(9) . . ?
Ge1 S3 Sm1 88.61(8) . 2_445 ?
Sm1 S3 Sm1 110.39(8) . 2_445 ?
Ge1 S3 Sm1 120.60(10) . 4_444 ?
Sm1 S3 Sm1 142.31(10) . 4_444 ?
Sm1 S3 Sm1 91.96(7) 2_445 4_444 ?

_refine_diff_density_max         1.911
_refine_diff_density_min         -2.136
_refine_diff_density_rms         0.417

####################################################################### 
# 
# 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_GA2549_Gd6MnCuGe2S14
_database_code_depnum_ccdc_archive 'CCDC 2266459'
loop_
_audit_author_name
_audit_author_address
'Georgiy Akopov'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-09-10 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            'Cu0.91 Gd6 Ge2 Mn0.52 S14'
_chemical_formula_weight         1623.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   9.9448(4)
_cell_length_b                   9.9448(4)
_cell_length_c                   5.7333(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     491.05(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17134
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      33.13

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.491
_exptl_crystal_F_000             711
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    25.719
_shelx_estimated_absorpt_T_min   0.109
_shelx_estimated_absorpt_T_max   0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_T_max  0.263
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17102
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         33.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1262
_reflns_number_gt                1210
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 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)+(0.0089P)²] 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       0.00528(19)
_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   0.032(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1262
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0117
_refine_ls_wR_factor_ref         0.0235
_refine_ls_wR_factor_gt          0.0231
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Gd1 Gd 0.77280(2) 0.64238(2) -0.0406(3) 0.00474(5) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.000000 0.000000 0.0072(6) Uani 0.456(3) 3 d S T P . .
Mn1 Mn 0.000000 0.000000 0.2334(9) 0.0045(10) Uani 0.262(4) 3 d S T P . .
Ge1 Ge 0.666667 0.333333 0.3768(3) 0.00440(13) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 0.7555(4) 0.0058(3) Uani 1 3 d S T P . .
S2 S 0.74507(10) 0.90554(10) -0.0159(3) 0.00599(15) Uani 1 1 d . . . . .
S3 S 0.51928(11) 0.41926(11) 0.2197(4) 0.00502(16) 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
Gd1 S2 2.7688(8) . ?
Gd1 S2 2.7973(8) 2_765 ?
Gd1 S3 2.8129(9) . ?
Gd1 S2 2.8691(10) 6_654 ?
Gd1 S3 2.9060(9) 3_665 ?
Gd1 S1 2.9465(6) 1_554 ?
Gd1 S3 2.9868(9) 4_664 ?
Gd1 Cu1 3.1260(2) 1_665 ?
Gd1 S2 3.1393(10) 6_655 ?
Gd1 Mn1 3.3758(18) 4_664 ?
Gd1 Mn1 3.491(2) 1_665 ?
Cu1 Mn1 1.338(5) . ?
Cu1 Mn1 1.528(5) 4_554 ?
Cu1 S2 2.2218(9) 2_655 ?
Cu1 S2 2.2218(9) 3_565 ?
Cu1 S2 2.2218(9) 1_445 ?
Cu1 Cu1 2.86665(15) 4_554 ?
Cu1 Cu1 2.86665(15) 4 ?
Mn1 S2 2.640(3) 2_655 ?
Mn1 S2 2.640(3) 3_565 ?
Mn1 S2 2.640(3) 1_445 ?
Mn1 S2 2.644(3) 5_455 ?
Mn1 S2 2.644(3) 6_545 ?
Mn1 S2 2.644(3) 4_665 ?
Mn1 Mn1 2.86663(15) 4_554 ?
Mn1 Mn1 2.86667(15) 4 ?
Ge1 S1 2.1715(15) . ?
Ge1 S3 2.2231(10) . ?
Ge1 S3 2.2232(10) 2_655 ?
Ge1 S3 2.2232(10) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Gd1 S2 87.38(3) . 2_765 ?
S2 Gd1 S3 104.18(3) . . ?
S2 Gd1 S3 141.80(3) 2_765 . ?
S2 Gd1 S2 80.02(3) . 6_654 ?
S2 Gd1 S2 79.55(3) 2_765 6_654 ?
S3 Gd1 S2 137.84(3) . 6_654 ?
S2 Gd1 S3 140.64(3) . 3_665 ?
S2 Gd1 S3 72.56(3) 2_765 3_665 ?
S3 Gd1 S3 75.97(4) . 3_665 ?
S2 Gd1 S3 126.69(3) 6_654 3_665 ?
S2 Gd1 S1 148.55(3) . 1_554 ?
S2 Gd1 S1 116.033(19) 2_765 1_554 ?
S3 Gd1 S1 71.05(3) . 1_554 ?
S2 Gd1 S1 83.86(3) 6_654 1_554 ?
S3 Gd1 S1 69.80(3) 3_665 1_554 ?
S2 Gd1 S3 70.81(3) . 4_664 ?
S2 Gd1 S3 145.19(3) 2_765 4_664 ?
S3 Gd1 S3 71.707(17) . 4_664 ?
S2 Gd1 S3 70.38(2) 6_654 4_664 ?
S3 Gd1 S3 140.39(2) 3_665 4_664 ?
S1 Gd1 S3 78.40(2) 1_554 4_664 ?
S2 Gd1 Cu1 43.763(18) . 1_665 ?
S2 Gd1 Cu1 43.620(18) 2_765 1_665 ?
S3 Gd1 Cu1 135.30(3) . 1_665 ?
S2 Gd1 Cu1 76.05(4) 6_654 1_665 ?
S3 Gd1 Cu1 108.92(3) 3_665 1_665 ?
S1 Gd1 Cu1 153.44(3) 1_554 1_665 ?
S3 Gd1 Cu1 110.08(2) 4_664 1_665 ?
S2 Gd1 S2 75.42(2) . 6_655 ?
S2 Gd1 S2 75.04(2) 2_765 6_655 ?
S3 Gd1 S2 73.06(3) . 6_655 ?
S2 Gd1 S2 145.16(3) 6_654 6_655 ?
S3 Gd1 S2 66.93(2) 3_665 6_655 ?
S1 Gd1 S2 128.80(3) 1_554 6_655 ?
S3 Gd1 S2 122.24(2) 4_664 6_655 ?
Cu1 Gd1 S2 69.12(4) 1_665 6_655 ?
S2 Gd1 Mn1 49.79(4) . 4_664 ?
S2 Gd1 Mn1 49.65(4) 2_765 4_664 ?
S3 Gd1 Mn1 153.95(4) . 4_664 ?
S2 Gd1 Mn1 49.21(7) 6_654 4_664 ?
S3 Gd1 Mn1 122.19(3) 3_665 4_664 ?
S1 Gd1 Mn1 130.44(7) 1_554 4_664 ?
S3 Gd1 Mn1 96.29(4) 4_664 4_664 ?
Cu1 Gd1 Mn1 26.84(8) 1_665 4_664 ?
S2 Gd1 Mn1 95.95(7) 6_655 4_664 ?
S2 Gd1 Mn1 48.22(3) . 1_665 ?
S2 Gd1 Mn1 48.11(3) 2_765 1_665 ?
S3 Gd1 Mn1 115.67(6) . 1_665 ?
S2 Gd1 Mn1 98.52(7) 6_654 1_665 ?
S3 Gd1 Mn1 95.36(5) 3_665 1_665 ?
S1 Gd1 Mn1 162.363(13) 1_554 1_665 ?
S3 Gd1 Mn1 118.94(3) 4_664 1_665 ?
Cu1 Gd1 Mn1 22.48(8) 1_665 1_665 ?
S2 Gd1 Mn1 46.64(7) 6_655 1_665 ?
Mn1 Gd1 Mn1 49.315(6) 4_664 1_665 ?
Mn1 Cu1 Mn1 180.0 . 4_554 ?
Mn1 Cu1 S2 92.36(5) . 2_655 ?
Mn1 Cu1 S2 87.64(5) 4_554 2_655 ?
Mn1 Cu1 S2 92.36(5) . 3_565 ?
Mn1 Cu1 S2 87.64(5) 4_554 3_565 ?
S2 Cu1 S2 119.833(7) 2_655 3_565 ?
Mn1 Cu1 S2 92.36(5) . 1_445 ?
Mn1 Cu1 S2 87.64(5) 4_554 1_445 ?
S2 Cu1 S2 119.833(7) 2_655 1_445 ?
S2 Cu1 S2 119.830(7) 3_565 1_445 ?
Mn1 Cu1 Cu1 180.0 . 4_554 ?
Mn1 Cu1 Cu1 0.0 4_554 4_554 ?
S2 Cu1 Cu1 87.64(5) 2_655 4_554 ?
S2 Cu1 Cu1 87.64(5) 3_565 4_554 ?
S2 Cu1 Cu1 87.64(5) 1_445 4_554 ?
Mn1 Cu1 Cu1 0.0 . 4 ?
Mn1 Cu1 Cu1 180.0 4_554 4 ?
S2 Cu1 Cu1 92.36(5) 2_655 4 ?
S2 Cu1 Cu1 92.36(5) 3_565 4 ?
S2 Cu1 Cu1 92.36(5) 1_445 4 ?
Cu1 Cu1 Cu1 180.0 4_554 4 ?
Mn1 Cu1 Gd1 94.27(3) . 1_445 ?
Mn1 Cu1 Gd1 85.73(3) 4_554 1_445 ?
S2 Cu1 Gd1 60.30(2) 2_655 1_445 ?
S2 Cu1 Gd1 173.36(8) 3_565 1_445 ?
S2 Cu1 Gd1 59.54(2) 1_445 1_445 ?
Cu1 Cu1 Gd1 85.73(3) 4_554 1_445 ?
Cu1 Cu1 Gd1 94.27(3) 4 1_445 ?
Mn1 Cu1 Gd1 94.27(3) . 2_655 ?
Mn1 Cu1 Gd1 85.73(3) 4_554 2_655 ?
S2 Cu1 Gd1 59.54(2) 2_655 2_655 ?
S2 Cu1 Gd1 60.30(2) 3_565 2_655 ?
S2 Cu1 Gd1 173.36(8) 1_445 2_655 ?
Cu1 Cu1 Gd1 85.73(3) 4_554 2_655 ?
Cu1 Cu1 Gd1 94.27(3) 4 2_655 ?
Gd1 Cu1 Gd1 119.450(8) 1_445 2_655 ?
Mn1 Cu1 Gd1 94.27(3) . 3_565 ?
Mn1 Cu1 Gd1 85.73(3) 4_554 3_565 ?
S2 Cu1 Gd1 173.36(8) 2_655 3_565 ?
S2 Cu1 Gd1 59.54(2) 3_565 3_565 ?
S2 Cu1 Gd1 60.29(2) 1_445 3_565 ?
Cu1 Cu1 Gd1 85.73(3) 4_554 3_565 ?
Cu1 Cu1 Gd1 94.27(3) 4 3_565 ?
Gd1 Cu1 Gd1 119.450(8) 1_445 3_565 ?
Gd1 Cu1 Gd1 119.450(8) 2_655 3_565 ?
Cu1 Mn1 Cu1 180.0 . 4 ?
Cu1 Mn1 S2 57.22(8) . 2_655 ?
Cu1 Mn1 S2 122.78(8) 4 2_655 ?
Cu1 Mn1 S2 57.22(8) . 3_565 ?
Cu1 Mn1 S2 122.78(8) 4 3_565 ?
S2 Mn1 S2 93.46(12) 2_655 3_565 ?
Cu1 Mn1 S2 57.22(8) . 1_445 ?
Cu1 Mn1 S2 122.78(8) 4 1_445 ?
S2 Mn1 S2 93.46(12) 2_655 1_445 ?
S2 Mn1 S2 93.45(12) 3_565 1_445 ?
Cu1 Mn1 S2 122.92(8) . 5_455 ?
Cu1 Mn1 S2 57.08(8) 4 5_455 ?
S2 Mn1 S2 179.87(17) 2_655 5_455 ?
S2 Mn1 S2 86.636(14) 3_565 5_455 ?
S2 Mn1 S2 86.636(14) 1_445 5_455 ?
Cu1 Mn1 S2 122.92(8) . 6_545 ?
Cu1 Mn1 S2 57.08(8) 4 6_545 ?
S2 Mn1 S2 86.636(14) 2_655 6_545 ?
S2 Mn1 S2 179.87(17) 3_565 6_545 ?
S2 Mn1 S2 86.638(14) 1_445 6_545 ?
S2 Mn1 S2 93.27(12) 5_455 6_545 ?
Cu1 Mn1 S2 122.92(8) . 4_665 ?
Cu1 Mn1 S2 57.08(8) 4 4_665 ?
S2 Mn1 S2 86.636(14) 2_655 4_665 ?
S2 Mn1 S2 86.638(14) 3_565 4_665 ?
S2 Mn1 S2 179.87(17) 1_445 4_665 ?
S2 Mn1 S2 93.27(12) 5_455 4_665 ?
S2 Mn1 S2 93.27(12) 6_545 4_665 ?
Cu1 Mn1 Mn1 0.0 . 4_554 ?
Cu1 Mn1 Mn1 180.0 4 4_554 ?
S2 Mn1 Mn1 57.22(8) 2_655 4_554 ?
S2 Mn1 Mn1 57.22(8) 3_565 4_554 ?
S2 Mn1 Mn1 57.22(8) 1_445 4_554 ?
S2 Mn1 Mn1 122.92(8) 5_455 4_554 ?
S2 Mn1 Mn1 122.92(8) 6_545 4_554 ?
S2 Mn1 Mn1 122.92(8) 4_665 4_554 ?
Cu1 Mn1 Mn1 180.0 . 4 ?
Cu1 Mn1 Mn1 0.0 4 4 ?
S2 Mn1 Mn1 122.78(8) 2_655 4 ?
S2 Mn1 Mn1 122.78(8) 3_565 4 ?
S2 Mn1 Mn1 122.78(8) 1_445 4 ?
S2 Mn1 Mn1 57.08(8) 5_455 4 ?
S2 Mn1 Mn1 57.08(8) 6_545 4 ?
S2 Mn1 Mn1 57.08(8) 4_665 4 ?
Mn1 Mn1 Mn1 180.0 4_554 4 ?
Cu1 Mn1 Gd1 112.57(7) . 4_665 ?
Cu1 Mn1 Gd1 67.43(7) 4 4_665 ?
S2 Mn1 Gd1 126.26(3) 2_655 4_665 ?
S2 Mn1 Gd1 55.35(2) 3_565 4_665 ?
S2 Mn1 Gd1 126.90(3) 1_445 4_665 ?
S2 Mn1 Gd1 53.72(4) 5_455 4_665 ?
S2 Mn1 Gd1 124.52(15) 6_545 4_665 ?
S2 Mn1 Gd1 53.09(4) 4_665 4_665 ?
Mn1 Mn1 Gd1 112.57(7) 4_554 4_665 ?
Mn1 Mn1 Gd1 67.43(7) 4 4_665 ?
Cu1 Mn1 Gd1 112.57(7) . 5_455 ?
Cu1 Mn1 Gd1 67.43(7) 4 5_455 ?
S2 Mn1 Gd1 126.90(3) 2_655 5_455 ?
S2 Mn1 Gd1 126.26(3) 3_565 5_455 ?
S2 Mn1 Gd1 55.35(2) 1_445 5_455 ?
S2 Mn1 Gd1 53.09(4) 5_455 5_455 ?
S2 Mn1 Gd1 53.72(4) 6_545 5_455 ?
S2 Mn1 Gd1 124.52(15) 4_665 5_455 ?
Mn1 Mn1 Gd1 112.57(7) 4_554 5_455 ?
Mn1 Mn1 Gd1 67.43(7) 4 5_455 ?
Gd1 Mn1 Gd1 106.21(8) 4_665 5_455 ?
S1 Ge1 S3 113.90(3) . . ?
S1 Ge1 S3 113.90(3) . 2_655 ?
S3 Ge1 S3 104.70(3) . 2_655 ?
S1 Ge1 S3 113.90(3) . 3_665 ?
S3 Ge1 S3 104.70(3) . 3_665 ?
S3 Ge1 S3 104.70(3) 2_655 3_665 ?
Ge1 S1 Gd1 113.37(3) . 3_666 ?
Ge1 S1 Gd1 113.37(3) . 1_556 ?
Gd1 S1 Gd1 105.31(3) 3_666 1_556 ?
Ge1 S1 Gd1 113.37(3) . 2_656 ?
Gd1 S1 Gd1 105.31(3) 3_666 2_656 ?
Gd1 S1 Gd1 105.31(3) 1_556 2_656 ?
Cu1 S2 Mn1 30.42(10) 1_665 1_665 ?
Cu1 S2 Mn1 35.27(10) 1_665 4_664 ?
Mn1 S2 Mn1 65.70(2) 1_665 4_664 ?
Cu1 S2 Gd1 76.70(2) 1_665 . ?
Mn1 S2 Gd1 80.35(3) 1_665 . ?
Mn1 S2 Gd1 77.12(2) 4_664 . ?
Cu1 S2 Gd1 76.08(2) 1_665 3_675 ?
Mn1 S2 Gd1 79.82(3) 1_665 3_675 ?
Mn1 S2 Gd1 76.63(2) 4_664 3_675 ?
Gd1 S2 Gd1 151.88(4) . 3_675 ?
Cu1 S2 Gd1 105.87(6) 1_665 5_565 ?
Mn1 S2 Gd1 75.44(9) 1_665 5_565 ?
Mn1 S2 Gd1 141.14(9) 4_664 5_565 ?
Gd1 S2 Gd1 97.37(3) . 5_565 ?
Gd1 S2 Gd1 96.72(3) 3_675 5_565 ?
Cu1 S2 Gd1 108.97(6) 1_665 5_564 ?
Mn1 S2 Gd1 139.39(9) 1_665 5_564 ?
Mn1 S2 Gd1 73.70(8) 4_664 5_564 ?
Gd1 S2 Gd1 91.37(3) . 5_564 ?
Gd1 S2 Gd1 90.83(3) 3_675 5_564 ?
Gd1 S2 Gd1 145.15(3) 5_565 5_564 ?
Ge1 S3 Gd1 90.86(3) . . ?
Ge1 S3 Gd1 88.47(3) . 2_655 ?
Gd1 S3 Gd1 110.00(3) . 2_655 ?
Ge1 S3 Gd1 119.68(4) . 4_665 ?
Gd1 S3 Gd1 143.33(4) . 4_665 ?
Gd1 S3 Gd1 91.88(3) 2_655 4_665 ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.144

