# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 2306781'
loop_
_audit_author_name
_audit_author_address
'Emil H. Froen'
;University of Oslo
Norway
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cu4 Fe5 La18 O8 S26'
_chemical_formula_weight         3995.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_Int_Tables_number      63

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y,-z+1/2
4 x,-y,-z
5 -x,-y,-z
6 x,y,-z+1/2
7 x,-y,z+1/2
8 -x,y,z
9 x+1/2,y+1/2,z
10 -x+1/2,-y+1/2,z+1/2
11 -x+1/2,y+1/2,-z+1/2
12 x+1/2,-y+1/2,-z
13 -x+1/2,-y+1/2,-z
14 x+1/2,y+1/2,-z+1/2
15 x+1/2,-y+1/2,z+1/2
16 -x+1/2,y+1/2,z

_cell_length_a                   9.7971(4)
_cell_length_b                   26.1193(8)
_cell_length_c                   9.7671(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2499.34(16)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    4678
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      34.93
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.3089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3504

_exptl_absorpt_coefficient_mu    19.162
_exptl_crystal_description       'Specular, Lacking habitus'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            Black
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_T_max  0.7469
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       '??integration method??'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            20974
_diffrn_reflns_theta_min         2.6
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_full        34.35
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2857
_reflns_number_gt                2389
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_gt          0.0892
_refine_ls_R_factor_all          0.0471
_refine_ls_wR_factor_ref         0.0923
_refine_ls_goodness_of_fit_ref   1.8352
_refine_ls_goodness_of_fit_gt    1.9455
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2857
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.032P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0196
_refine_ls_shift/su_mean         0.0022
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
La -0.2871 2.4523 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.5 0.428362(14) 0.53727(4) Uani 0.00645(10) 8 1 d . . .
La2 La 0.5 0.32992(2) 0.25 Uani 0.00528(14) 4 1 d . . .
La3 La 0.78807(3) 0.320549(10) 0.53350(3) Uani 0.00712(8) 16 1 d . . .
La4 La 0.77609(4) 0.433076(14) 0.25 Uani 0.00697(10) 8 1 d . . .
Fe1 Fe 0 0.24876(6) 0.25 Uani 0.0110(4) 4 1 d . . .
Fe2 Fe 0.5 0.01023(9) 0.0000(3) Uiso 0.0210(5) 8 0.5 d . . .
Fe3 Fe 0.5681(7) 0.0952(2) 0.1944(6) Uiso 0.0154(12) 16 0.125 d . . .
Cu1 Cu 0.5 0.09461(18) 0.1631(5) Uiso 0.0263(10) 8 0.25 d . . .
Cu2 Cu 0.3300(5) 0.06027(16) 0.1494(5) Uiso 0.0447(10) 16 0.25 d . . .
Cu3 Cu 0.2925(5) 0.05384(19) 0.2058(5) Uiso 0.0099(10) 16 0.125 d . . .
S1 S 0 0.23198(7) 0.48675(18) Uani 0.0087(4) 8 1 d . . .
S2 S 0.5 0.48045(9) 0.25 Uani 0.0086(6) 4 1 d . . .
S3 S 0.23557(18) 0.26844(7) 0.25 Uani 0.0093(4) 8 1 d . . .
S4 S 0.5 0.01388(10) 0.25 Uani 0.0107(6) 4 1 d . . .
S5 S 1 0.32396(10) 0.75 Uani 0.0100(7) 4 1 d . . .
S6 S 1 0.39215(8) 0.4370(2) Uani 0.0163(5) 8 1 d . . .
S7 S 0.2465(2) 0 0 Uani 0.0132(5) 8 1 d . . .
S8 S 0.3210(2) 0.38384(8) 0.75 Uani 0.0215(6) 8 1 d . . .
O1 O 0.6535(3) 0.37703(12) 0.4046(3) Uani 0.0070(9) 16 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La1 La1 . 4_566 3.8124(6) ?
La1 La2 . . 3.8057(6) ?
La1 La4 . . 3.8993(4) ?
La1 La4 . 3_655 3.8993(4) ?
La1 S8 . . 2.9572(17) ?
La1 S8 . 3_656 2.9572(17) ?
La1 O1 . . 2.396(3) ?
La1 O1 . 8_655 2.396(3) ?
La2 La4 . . 3.8179(6) ?
La2 La4 . 3_655 3.8179(6) ?
La2 S1 . 10_554 3.0373(18) ?
La2 S1 . 12_556 3.0373(18) ?
La2 S3 . . 3.0481(18) ?
La2 S3 . 3_655 3.0481(18) ?
La2 O1 . . 2.461(3) ?
La2 O1 . 3_655 2.461(3) ?
La2 O1 . 6_555 2.461(3) ?
La2 O1 . 8_655 2.461(3) ?
La3 La3 . 13_656 3.8166(4) ?
La3 Fe3 . 10_655 3.049(6) ?
La3 Cu1 . 10_655 3.290(4) ?
La3 S5 . . 2.9649(3) ?
La3 S6 . . 2.9493(15) ?
La3 S8 . 3_656 2.8889(15) ?
La3 O1 . . 2.345(3) ?
La4 Cu3 . 9_555 3.188(5) ?
La4 Cu3 . 14_555 3.188(5) ?
La4 S2 . . 2.9745(11) ?
La4 S4 . 9_555 3.0440(18) ?
La4 S6 . . 3.0477(15) ?
La4 S6 . 3_755 3.0477(15) ?
La4 S7 . 9_555 3.0169(3) ?
La4 S7 . 14_555 3.0169(3) ?
La4 O1 . . 2.422(3) ?
La4 O1 . 6_555 2.422(3) ?
Fe1 S1 . . 2.3535(18) ?
Fe1 S1 . 3_555 2.3535(18) ?
Fe1 S3 . . 2.3644(18) ?
Fe1 S3 . 3_555 2.3644(18) ?
Fe2 Fe2 . 4_555 0.534(3) ?
Fe2 Cu2 . . 2.572(5) ?
Fe2 Cu2 . 8_655 2.572(5) ?
Fe3 Fe3 . 3_655 1.721(9) ?
Fe3 Fe3 . 6_555 1.087(9) ?
Fe3 Fe3 . 8_655 1.335(9) ?
Fe3 Cu1 . . 0.734(7) ?
Fe3 Cu1 . 3_655 1.544(8) ?
Fe3 Cu2 . . 2.543(8) ?
Fe3 Cu2 . 3_655 2.039(8) ?
Fe3 Cu2 . 8_655 1.422(8) ?
Fe3 Cu3 . 3_655 1.996(8) ?
Fe3 Cu3 . 8_655 1.745(8) ?
Fe3 S4 . . 2.292(7) ?
Fe3 S5 . 10_654 2.280(7) ?
Cu1 Cu1 . 3_655 1.698(7) ?
Cu1 Cu2 . . 1.897(5) ?
Cu1 Cu2 . 3_655 2.634(6) ?
Cu1 Cu2 . 6_555 2.634(6) ?
Cu1 Cu2 . 8_655 1.897(5) ?
Cu1 Cu3 . . 2.333(5) ?
Cu1 Cu3 . 3_655 2.629(6) ?
Cu1 Cu3 . 6_555 2.629(6) ?
Cu1 Cu3 . 8_655 2.333(5) ?
Cu1 S4 . . 2.273(5) ?
Cu1 S5 . 10_654 2.290(5) ?
Cu1 S6 . 10_654 2.235(5) ?
Cu2 Cu2 . 6_555 1.966(6) ?
Cu2 Cu3 . . 0.683(7) ?
Cu2 Cu3 . 6_555 1.471(7) ?
Cu2 S4 . . 2.282(5) ?
Cu2 S7 . . 2.297(4) ?
Cu2 S8 . 10_554 2.299(5) ?
Cu3 Cu3 . 6_555 0.864(7) ?
Cu3 S4 . . 2.326(5) ?
Cu3 S8 . 10_554 2.018(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
La1 La1 La2 4_566 . . 121.493(13) ?
La1 La1 La4 4_566 . . 80.305(9) ?
La1 La1 La4 4_566 . 3_655 80.305(9) ?
La1 La1 S8 4_566 . . 121.35(4) ?
La1 La1 S8 4_566 . 3_656 121.35(4) ?
La1 La1 O1 4_566 . . 116.49(8) ?
La1 La1 O1 4_566 . 8_655 116.49(8) ?
La2 La1 La4 . . . 59.391(8) ?
La2 La1 La4 . . 3_655 59.391(8) ?
La2 La1 S8 . . . 104.61(4) ?
La2 La1 S8 . . 3_656 104.61(4) ?
La2 La1 O1 . . . 39.02(8) ?
La2 La1 O1 . . 8_655 39.02(8) ?
La4 La1 La4 . . 3_655 87.848(10) ?
La4 La1 S8 . . . 158.34(4) ?
La4 La1 S8 . . 3_656 96.12(4) ?
La4 La1 O1 . . . 36.18(7) ?
La4 La1 O1 . . 8_655 93.67(8) ?
La4 La1 S8 3_655 . . 96.12(4) ?
La4 La1 S8 3_655 . 3_656 158.34(4) ?
La4 La1 O1 3_655 . . 93.67(8) ?
La4 La1 O1 3_655 . 8_655 36.18(7) ?
S8 La1 S8 . . 3_656 72.74(6) ?
S8 La1 O1 . . . 122.16(9) ?
S8 La1 O1 . . 8_655 77.74(8) ?
S8 La1 O1 3_656 . . 77.74(8) ?
S8 La1 O1 3_656 . 8_655 122.16(9) ?
O1 La1 O1 . . 8_655 77.79(11) ?
La1 La2 La1 . . 3_655 94.996(15) ?
La1 La2 La4 . . . 61.524(8) ?
La1 La2 La4 . . 3_655 61.524(8) ?
La1 La2 S1 . . 10_554 169.66(4) ?
La1 La2 S1 . . 12_556 74.66(3) ?
La1 La2 S3 . . . 110.85(2) ?
La1 La2 S3 . . 3_655 110.85(2) ?
La1 La2 O1 . . . 37.80(7) ?
La1 La2 O1 . . 3_655 96.57(7) ?
La1 La2 O1 . . 6_555 96.57(7) ?
La1 La2 O1 . . 8_655 37.80(7) ?
La1 La2 La4 3_655 . . 61.524(8) ?
La1 La2 La4 3_655 . 3_655 61.524(8) ?
La1 La2 S1 3_655 . 10_554 74.66(3) ?
La1 La2 S1 3_655 . 12_556 169.66(4) ?
La1 La2 S3 3_655 . . 110.85(2) ?
La1 La2 S3 3_655 . 3_655 110.85(2) ?
La1 La2 O1 3_655 . . 96.57(7) ?
La1 La2 O1 3_655 . 3_655 37.80(7) ?
La1 La2 O1 3_655 . 6_555 37.80(7) ?
La1 La2 O1 3_655 . 8_655 96.57(7) ?
La4 La2 La4 . . 3_655 90.225(14) ?
La4 La2 S1 . . 10_554 112.07(2) ?
La4 La2 S1 . . 12_556 112.07(2) ?
La4 La2 S3 . . . 166.91(4) ?
La4 La2 S3 . . 3_655 76.68(3) ?
La4 La2 O1 . . . 38.19(7) ?
La4 La2 O1 . . 3_655 94.60(7) ?
La4 La2 O1 . . 6_555 38.19(7) ?
La4 La2 O1 . . 8_655 94.60(7) ?
La4 La2 S1 3_655 . 10_554 112.07(2) ?
La4 La2 S1 3_655 . 12_556 112.07(2) ?
La4 La2 S3 3_655 . . 76.68(3) ?
La4 La2 S3 3_655 . 3_655 166.91(4) ?
La4 La2 O1 3_655 . . 94.60(7) ?
La4 La2 O1 3_655 . 3_655 38.19(7) ?
La4 La2 O1 3_655 . 6_555 94.60(7) ?
La4 La2 O1 3_655 . 8_655 38.19(7) ?
S1 La2 S1 10_554 . 12_556 115.67(5) ?
S1 La2 S3 10_554 . . 73.71(2) ?
S1 La2 S3 10_554 . 3_655 73.71(2) ?
S1 La2 O1 10_554 . . 141.77(7) ?
S1 La2 O1 10_554 . 3_655 75.33(8) ?
S1 La2 O1 10_554 . 6_555 75.33(8) ?
S1 La2 O1 10_554 . 8_655 141.77(7) ?
S1 La2 S3 12_556 . . 73.71(2) ?
S1 La2 S3 12_556 . 3_655 73.71(2) ?
S1 La2 O1 12_556 . . 75.33(8) ?
S1 La2 O1 12_556 . 3_655 141.77(7) ?
S1 La2 O1 12_556 . 6_555 141.77(7) ?
S1 La2 O1 12_556 . 8_655 75.33(8) ?
S3 La2 S3 . . 3_655 116.41(5) ?
S3 La2 O1 . . . 141.53(7) ?
S3 La2 O1 . . 3_655 75.16(8) ?
S3 La2 O1 . . 6_555 141.53(7) ?
S3 La2 O1 . . 8_655 75.16(8) ?
S3 La2 O1 3_655 . . 75.16(8) ?
S3 La2 O1 3_655 . 3_655 141.53(7) ?
S3 La2 O1 3_655 . 6_555 75.16(8) ?
S3 La2 O1 3_655 . 8_655 141.53(7) ?
O1 La2 O1 . . 3_655 120.00(10) ?
O1 La2 O1 . . 6_555 75.68(11) ?
O1 La2 O1 . . 8_655 75.36(11) ?
O1 La2 O1 3_655 . 6_555 75.36(11) ?
O1 La2 O1 3_655 . 8_655 75.68(11) ?
O1 La2 O1 6_555 . 8_655 120.00(10) ?
La3 La3 Fe3 13_656 . 10_655 151.11(12) ?
La3 La3 Cu1 13_656 . 10_655 147.11(7) ?
La3 La3 S5 13_656 . . 106.75(5) ?
La3 La3 S6 13_656 . . 134.04(4) ?
La3 La3 S8 13_656 . 3_656 127.28(4) ?
La3 La3 O1 13_656 . . 113.93(8) ?
Fe3 La3 Cu1 10_655 . 10_655 12.57(14) ?
Fe3 La3 S5 10_655 . . 44.53(13) ?
Fe3 La3 S6 10_655 . . 51.81(13) ?
Fe3 La3 S8 10_655 . 3_656 51.74(13) ?
Fe3 La3 O1 10_655 . . 94.73(14) ?
Cu1 La3 S5 10_655 . . 42.56(9) ?
Cu1 La3 S6 10_655 . . 41.54(9) ?
Cu1 La3 S8 10_655 . 3_656 64.31(8) ?
Cu1 La3 O1 10_655 . . 97.90(11) ?
S5 La3 S6 . . . 73.50(5) ?
S5 La3 S8 . . 3_656 73.73(5) ?
S5 La3 O1 . . . 139.26(9) ?
S6 La3 S8 . . 3_656 97.56(6) ?
S6 La3 O1 . . . 79.92(8) ?
S8 La3 O1 3_656 . . 79.93(8) ?
La1 La4 La1 . . 3_655 92.038(10) ?
La1 La4 La2 . . . 59.085(8) ?
La1 La4 Cu3 . . 9_555 99.42(9) ?
La1 La4 Cu3 . . 14_555 88.20(9) ?
La1 La4 S2 . . . 51.852(18) ?
La1 La4 S4 . . 9_555 121.45(2) ?
La1 La4 S6 . . . 93.27(3) ?
La1 La4 S6 . . 3_755 156.83(4) ?
La1 La4 S7 . . 9_555 122.28(3) ?
La1 La4 S7 . . 14_555 50.89(3) ?
La1 La4 O1 . . . 35.74(7) ?
La1 La4 O1 . . 6_555 94.91(8) ?
La1 La4 La2 3_655 . . 59.085(8) ?
La1 La4 Cu3 3_655 . 9_555 88.20(9) ?
La1 La4 Cu3 3_655 . 14_555 99.42(9) ?
La1 La4 S2 3_655 . . 51.852(18) ?
La1 La4 S4 3_655 . 9_555 121.45(2) ?
La1 La4 S6 3_655 . . 156.83(4) ?
La1 La4 S6 3_655 . 3_755 93.27(3) ?
La1 La4 S7 3_655 . 9_555 50.89(3) ?
La1 La4 S7 3_655 . 14_555 122.28(3) ?
La1 La4 O1 3_655 . . 94.91(8) ?
La1 La4 O1 3_655 . 6_555 35.74(7) ?
La2 La4 Cu3 . . 9_555 137.22(9) ?
La2 La4 Cu3 . . 14_555 137.22(9) ?
La2 La4 S2 . . . 69.47(4) ?
La2 La4 S4 . . 9_555 179.01(4) ?
La2 La4 S6 . . . 105.22(3) ?
La2 La4 S6 . . 3_755 105.22(3) ?
La2 La4 S7 . . 9_555 109.93(3) ?
La2 La4 S7 . . 14_555 109.93(3) ?
La2 La4 O1 . . . 38.93(8) ?
La2 La4 O1 . . 6_555 38.93(8) ?
Cu3 La4 Cu3 9_555 . 14_555 15.58(12) ?
Cu3 La4 S2 9_555 . . 68.54(10) ?
Cu3 La4 S4 9_555 . 9_555 43.76(9) ?
Cu3 La4 S6 9_555 . . 113.08(9) ?
Cu3 La4 S6 9_555 . 3_755 103.27(9) ?
Cu3 La4 S7 9_555 . 9_555 47.30(9) ?
Cu3 La4 S7 9_555 . 14_555 62.69(9) ?
Cu3 La4 O1 9_555 . . 135.04(11) ?
Cu3 La4 O1 9_555 . 6_555 122.59(11) ?
Cu3 La4 S2 14_555 . . 68.54(10) ?
Cu3 La4 S4 14_555 . 9_555 43.76(9) ?
Cu3 La4 S6 14_555 . . 103.27(9) ?
Cu3 La4 S6 14_555 . 3_755 113.08(9) ?
Cu3 La4 S7 14_555 . 9_555 62.69(9) ?
Cu3 La4 S7 14_555 . 14_555 47.30(9) ?
Cu3 La4 O1 14_555 . . 122.59(11) ?
Cu3 La4 O1 14_555 . 6_555 135.04(11) ?
S2 La4 S4 . . 9_555 111.52(6) ?
S2 La4 S6 . . . 143.17(3) ?
S2 La4 S6 . . 3_755 143.17(3) ?
S2 La4 S7 . . 9_555 70.83(4) ?
S2 La4 S7 . . 14_555 70.83(4) ?
S2 La4 O1 . . . 78.50(8) ?
S2 La4 O1 . . 6_555 78.50(8) ?
S4 La4 S6 9_555 . . 74.01(4) ?
S4 La4 S6 9_555 . 3_755 74.01(4) ?
S4 La4 S7 9_555 . 9_555 70.58(3) ?
S4 La4 S7 9_555 . 14_555 70.58(3) ?
S4 La4 O1 9_555 . . 140.93(8) ?
S4 La4 O1 9_555 . 6_555 140.93(8) ?
S6 La4 S6 . . 3_755 73.62(5) ?
S6 La4 S7 . . 9_555 139.22(5) ?
S6 La4 S7 . . 14_555 77.73(5) ?
S6 La4 O1 . . . 76.78(8) ?
S6 La4 O1 . . 6_555 121.23(8) ?
S6 La4 S7 3_755 . 9_555 77.73(5) ?
S6 La4 S7 3_755 . 14_555 139.22(5) ?
S6 La4 O1 3_755 . . 121.23(8) ?
S6 La4 O1 3_755 . 6_555 76.78(8) ?
S7 La4 S7 9_555 . 14_555 108.067(13) ?
S7 La4 O1 9_555 . . 143.83(9) ?
S7 La4 O1 9_555 . 6_555 78.35(8) ?
S7 La4 O1 14_555 . . 78.35(8) ?
S7 La4 O1 14_555 . 6_555 143.83(9) ?
O1 La4 O1 . . 6_555 77.14(11) ?
S1 Fe1 S1 . . 3_555 158.53(10) ?
S1 Fe1 S3 . . . 92.320(12) ?
S1 Fe1 S3 . . 3_555 92.320(12) ?
S1 Fe1 S3 3_555 . . 92.320(12) ?
S1 Fe1 S3 3_555 . 3_555 92.320(12) ?
S3 Fe1 S3 . . 3_555 154.90(10) ?
Fe2 Fe2 Cu2 4_555 . . 120.5(4) ?
Fe2 Fe2 Cu2 4_555 . 8_655 120.5(4) ?
Cu2 Fe2 Cu2 . . 8_655 80.76(16) ?
La3 Fe3 Fe3 10_654 . 3_655 133.1(4) ?
La3 Fe3 Fe3 10_654 . 6_555 121.0(5) ?
La3 Fe3 Fe3 10_654 . 8_655 117.5(4) ?
La3 Fe3 Cu1 10_654 . . 102.7(6) ?
La3 Fe3 Cu1 10_654 . 3_655 132.2(4) ?
La3 Fe3 Cu2 10_654 . . 126.4(3) ?
La3 Fe3 Cu2 10_654 . 3_655 118.8(3) ?
La3 Fe3 Cu2 10_654 . 8_655 88.8(3) ?
La3 Fe3 Cu3 10_654 . 3_655 109.0(3) ?
La3 Fe3 Cu3 10_654 . 8_655 96.8(3) ?
La3 Fe3 S4 10_654 . . 157.8(3) ?
La3 Fe3 S5 10_654 . 10_654 65.77(15) ?
Fe3 Fe3 Fe3 3_655 . 6_555 50.8(5) ?
Fe3 Fe3 Fe3 3_655 . 8_655 39.2(4) ?
Fe3 Fe3 Cu1 3_655 . . 63.8(6) ?
Fe3 Fe3 Cu1 3_655 . 3_655 25.3(2) ?
Fe3 Fe3 Cu2 3_655 . . 53.0(3) ?
Fe3 Fe3 Cu2 3_655 . 3_655 84.7(4) ?
Fe3 Fe3 Cu2 3_655 . 8_655 137.7(5) ?
Fe3 Fe3 Cu3 3_655 . 3_655 102.8(4) ?
Fe3 Fe3 Cu3 3_655 . 8_655 124.5(4) ?
Fe3 Fe3 S4 3_655 . . 67.9(3) ?
Fe3 Fe3 S5 3_655 . 10_654 67.8(3) ?
Fe3 Fe3 Fe3 6_555 . 8_655 90.0(6) ?
Fe3 Fe3 Cu1 6_555 . . 114.6(9) ?
Fe3 Fe3 Cu1 6_555 . 3_655 25.6(4) ?
Fe3 Fe3 Cu2 6_555 . . 100.0(5) ?
Fe3 Fe3 Cu2 6_555 . 3_655 41.6(4) ?
Fe3 Fe3 Cu2 6_555 . 8_655 108.0(6) ?
Fe3 Fe3 Cu3 6_555 . 3_655 60.8(5) ?
Fe3 Fe3 Cu3 6_555 . 8_655 86.3(5) ?
Fe3 Fe3 S4 6_555 . . 76.3(5) ?
Fe3 Fe3 S5 6_555 . 10_654 76.2(5) ?
Fe3 Fe3 Cu1 8_655 . . 24.7(5) ?
Fe3 Fe3 Cu1 8_655 . 3_655 64.4(4) ?
Fe3 Fe3 Cu2 8_655 . . 23.5(3) ?
Fe3 Fe3 Cu2 8_655 . 3_655 119.3(5) ?
Fe3 Fe3 Cu2 8_655 . 8_655 134.6(6) ?
Fe3 Fe3 Cu3 8_655 . 3_655 133.2(5) ?
Fe3 Fe3 Cu3 8_655 . 8_655 141.5(5) ?
Fe3 Fe3 S4 8_655 . . 73.1(4) ?
Fe3 Fe3 S5 8_655 . 10_654 73.0(4) ?
Cu1 Fe3 Cu1 . . 3_655 89.0(7) ?
Cu1 Fe3 Cu2 . . . 24.0(5) ?
Cu1 Fe3 Cu2 . . 3_655 138.4(7) ?
Cu1 Fe3 Cu2 . . 8_655 119.7(8) ?
Cu1 Fe3 Cu3 . . 3_655 144.5(8) ?
Cu1 Fe3 Cu3 . . 8_655 136.5(8) ?
Cu1 Fe3 S4 . . . 79.3(6) ?
Cu1 Fe3 S5 . . 10_654 81.5(6) ?
Cu1 Fe3 Cu2 3_655 . . 75.9(3) ?
Cu1 Fe3 Cu2 3_655 . 3_655 62.1(3) ?
Cu1 Fe3 Cu2 3_655 . 8_655 125.1(5) ?
Cu1 Fe3 Cu3 3_655 . 3_655 81.4(3) ?
Cu1 Fe3 Cu3 3_655 . 8_655 105.9(4) ?
Cu1 Fe3 S4 3_655 . . 69.6(3) ?
Cu1 Fe3 S5 3_655 . 10_654 70.6(3) ?
Cu2 Fe3 Cu2 . . 3_655 114.7(3) ?
Cu2 Fe3 Cu2 . . 8_655 111.1(4) ?
Cu2 Fe3 Cu3 . . 3_655 121.2(3) ?
Cu2 Fe3 Cu3 . . 8_655 120.5(4) ?
Cu2 Fe3 S4 . . . 56.04(17) ?
Cu2 Fe3 S5 . . 10_654 96.0(3) ?
Cu2 Fe3 Cu2 3_655 . 8_655 66.4(3) ?
Cu2 Fe3 Cu3 3_655 . 3_655 19.5(2) ?
Cu2 Fe3 Cu3 3_655 . 8_655 44.9(3) ?
Cu2 Fe3 S4 3_655 . . 63.3(2) ?
Cu2 Fe3 S5 3_655 . 10_654 112.3(3) ?
Cu2 Fe3 Cu3 8_655 . 3_655 47.4(3) ?
Cu2 Fe3 Cu3 8_655 . 8_655 22.0(3) ?
Cu2 Fe3 S4 8_655 . . 71.5(3) ?
Cu2 Fe3 S5 8_655 . 10_654 150.8(4) ?
Cu3 Fe3 Cu3 3_655 . 8_655 25.6(2) ?
Cu3 Fe3 S4 3_655 . . 65.3(2) ?
Cu3 Fe3 S5 3_655 . 10_654 125.8(3) ?
Cu3 Fe3 S4 8_655 . . 68.8(3) ?
Cu3 Fe3 S5 8_655 . 10_654 141.9(4) ?
S4 Fe3 S5 . . 10_654 135.8(3) ?
La3 Cu1 La3 10_654 . 15_454 78.27(11) ?
La3 Cu1 Fe3 10_654 . . 64.7(6) ?
La3 Cu1 Fe3 10_654 . 3_655 127.8(3) ?
La3 Cu1 Fe3 10_654 . 6_555 93.9(3) ?
La3 Cu1 Fe3 10_654 . 8_655 136.0(6) ?
La3 Cu1 Cu1 10_654 . 3_655 112.6(2) ?
La3 Cu1 Cu2 10_654 . . 147.8(2) ?
La3 Cu1 Cu2 10_654 . 3_655 95.61(11) ?
La3 Cu1 Cu2 10_654 . 6_555 153.7(2) ?
La3 Cu1 Cu2 10_654 . 8_655 74.76(15) ?
La3 Cu1 Cu3 10_654 . . 157.9(2) ?
La3 Cu1 Cu3 10_654 . 3_655 88.41(11) ?
La3 Cu1 Cu3 10_654 . 6_555 161.5(2) ?
La3 Cu1 Cu3 10_654 . 8_655 79.99(13) ?
La3 Cu1 S4 10_654 . . 140.22(6) ?
La3 Cu1 S5 10_654 . 10_654 61.12(9) ?
La3 Cu1 S6 10_654 . 10_654 61.04(10) ?
La3 Cu1 Fe3 15_454 . . 136.0(6) ?
La3 Cu1 Fe3 15_454 . 3_655 93.9(3) ?
La3 Cu1 Fe3 15_454 . 6_555 127.8(3) ?
La3 Cu1 Fe3 15_454 . 8_655 64.7(6) ?
La3 Cu1 Cu1 15_454 . 3_655 112.6(2) ?
La3 Cu1 Cu2 15_454 . . 74.76(15) ?
La3 Cu1 Cu2 15_454 . 3_655 153.7(2) ?
La3 Cu1 Cu2 15_454 . 6_555 95.61(11) ?
La3 Cu1 Cu2 15_454 . 8_655 147.8(2) ?
La3 Cu1 Cu3 15_454 . . 79.99(13) ?
La3 Cu1 Cu3 15_454 . 3_655 161.5(2) ?
La3 Cu1 Cu3 15_454 . 6_555 88.41(11) ?
La3 Cu1 Cu3 15_454 . 8_655 157.9(2) ?
La3 Cu1 S4 15_454 . . 140.22(6) ?
La3 Cu1 S5 15_454 . 10_654 61.12(9) ?
La3 Cu1 S6 15_454 . 10_654 61.04(10) ?
Fe3 Cu1 Fe3 . . 3_655 91.0(7) ?
Fe3 Cu1 Fe3 . . 6_555 39.8(6) ?
Fe3 Cu1 Fe3 . . 8_655 130.7(10) ?
Fe3 Cu1 Cu1 . . 3_655 65.4(6) ?
Fe3 Cu1 Cu2 . . . 146.9(7) ?
Fe3 Cu1 Cu2 . . 3_655 31.0(6) ?
Fe3 Cu1 Cu2 . . 6_555 107.0(7) ?
Fe3 Cu1 Cu2 . . 8_655 40.6(6) ?
Fe3 Cu1 Cu3 . . . 136.6(7) ?
Fe3 Cu1 Cu3 . . 3_655 26.2(6) ?
Fe3 Cu1 Cu3 . . 6_555 120.6(7) ?
Fe3 Cu1 Cu3 . . 8_655 31.0(6) ?
Fe3 Cu1 S4 . . . 82.2(6) ?
Fe3 Cu1 S5 . . 10_654 80.0(6) ?
Fe3 Cu1 S6 . . 10_654 114.1(6) ?
Fe3 Cu1 Fe3 3_655 . 6_555 51.2(4) ?
Fe3 Cu1 Fe3 3_655 . 8_655 39.8(6) ?
Fe3 Cu1 Cu1 3_655 . 3_655 25.6(3) ?
Fe3 Cu1 Cu2 3_655 . . 71.9(3) ?
Fe3 Cu1 Cu2 3_655 . 3_655 69.5(3) ?
Fe3 Cu1 Cu2 3_655 . 6_555 26.2(3) ?
Fe3 Cu1 Cu2 3_655 . 8_655 116.6(4) ?
Fe3 Cu1 Cu3 3_655 . . 57.8(3) ?
Fe3 Cu1 Cu3 3_655 . 3_655 84.2(3) ?
Fe3 Cu1 Cu3 3_655 . 6_555 39.7(3) ?
Fe3 Cu1 Cu3 3_655 . 8_655 102.7(3) ?
Fe3 Cu1 S4 3_655 . . 70.9(3) ?
Fe3 Cu1 S5 3_655 . 10_654 69.9(3) ?
Fe3 Cu1 S6 3_655 . 10_654 152.8(3) ?
Fe3 Cu1 Fe3 6_555 . 8_655 91.0(7) ?
Fe3 Cu1 Cu1 6_555 . 3_655 25.6(3) ?
Fe3 Cu1 Cu2 6_555 . . 116.6(4) ?
Fe3 Cu1 Cu2 6_555 . 3_655 26.2(3) ?
Fe3 Cu1 Cu2 6_555 . 6_555 69.5(3) ?
Fe3 Cu1 Cu2 6_555 . 8_655 71.9(3) ?
Fe3 Cu1 Cu3 6_555 . . 102.7(3) ?
Fe3 Cu1 Cu3 6_555 . 3_655 39.7(3) ?
Fe3 Cu1 Cu3 6_555 . 6_555 84.2(3) ?
Fe3 Cu1 Cu3 6_555 . 8_655 57.8(3) ?
Fe3 Cu1 S4 6_555 . . 70.9(3) ?
Fe3 Cu1 S5 6_555 . 10_654 69.9(3) ?
Fe3 Cu1 S6 6_555 . 10_654 152.8(3) ?
Fe3 Cu1 Cu1 8_655 . 3_655 65.4(6) ?
Fe3 Cu1 Cu2 8_655 . . 40.6(6) ?
Fe3 Cu1 Cu2 8_655 . 3_655 107.0(7) ?
Fe3 Cu1 Cu2 8_655 . 6_555 31.0(6) ?
Fe3 Cu1 Cu2 8_655 . 8_655 146.9(7) ?
Fe3 Cu1 Cu3 8_655 . . 31.0(6) ?
Fe3 Cu1 Cu3 8_655 . 3_655 120.6(7) ?
Fe3 Cu1 Cu3 8_655 . 6_555 26.2(6) ?
Fe3 Cu1 Cu3 8_655 . 8_655 136.6(7) ?
Fe3 Cu1 S4 8_655 . . 82.2(6) ?
Fe3 Cu1 S5 8_655 . 10_654 80.0(6) ?
Fe3 Cu1 S6 8_655 . 10_654 114.1(6) ?
Cu1 Cu1 Cu2 3_655 . . 94.0(2) ?
Cu1 Cu1 Cu2 3_655 . 3_655 45.92(15) ?
Cu1 Cu1 Cu2 3_655 . 6_555 45.92(15) ?
Cu1 Cu1 Cu2 3_655 . 8_655 94.0(2) ?
Cu1 Cu1 Cu3 3_655 . . 79.70(19) ?
Cu1 Cu1 Cu3 3_655 . 3_655 60.83(17) ?
Cu1 Cu1 Cu3 3_655 . 6_555 60.83(17) ?
Cu1 Cu1 Cu3 3_655 . 8_655 79.70(19) ?
Cu1 Cu1 S4 3_655 . . 68.1(2) ?
Cu1 Cu1 S5 3_655 . 10_654 68.2(2) ?
Cu1 Cu1 S6 3_655 . 10_654 171.1(3) ?
Cu2 Cu1 Cu2 . . 3_655 116.3(3) ?
Cu2 Cu1 Cu2 . . 6_555 48.12(19) ?
Cu2 Cu1 Cu2 . . 8_655 122.9(3) ?
Cu2 Cu1 Cu3 . . . 14.36(18) ?
Cu2 Cu1 Cu3 . . 3_655 121.5(3) ?
Cu2 Cu1 Cu3 . . 6_555 33.21(18) ?
Cu2 Cu1 Cu3 . . 8_655 124.2(3) ?
Cu2 Cu1 S4 . . . 65.65(18) ?
Cu2 Cu1 S5 . . 10_654 117.73(18) ?
Cu2 Cu1 S6 . . 10_654 90.2(2) ?
Cu2 Cu1 Cu2 3_655 . 6_555 78.48(19) ?
Cu2 Cu1 Cu2 3_655 . 8_655 48.12(19) ?
Cu2 Cu1 Cu3 3_655 . . 105.8(2) ?
Cu2 Cu1 Cu3 3_655 . 3_655 14.92(14) ?
Cu2 Cu1 Cu3 3_655 . 6_555 90.7(2) ?
Cu2 Cu1 Cu3 3_655 . 8_655 33.78(16) ?
Cu2 Cu1 S4 3_655 . . 54.85(13) ?
Cu2 Cu1 S5 3_655 . 10_654 93.35(17) ?
Cu2 Cu1 S6 3_655 . 10_654 137.72(14) ?
Cu2 Cu1 Cu2 6_555 . 8_655 116.3(3) ?
Cu2 Cu1 Cu3 6_555 . . 33.78(16) ?
Cu2 Cu1 Cu3 6_555 . 3_655 90.7(2) ?
Cu2 Cu1 Cu3 6_555 . 6_555 14.92(14) ?
Cu2 Cu1 Cu3 6_555 . 8_655 105.8(2) ?
Cu2 Cu1 S4 6_555 . . 54.85(13) ?
Cu2 Cu1 S5 6_555 . 10_654 93.35(17) ?
Cu2 Cu1 S6 6_555 . 10_654 137.72(14) ?
Cu2 Cu1 Cu3 8_655 . . 124.2(3) ?
Cu2 Cu1 Cu3 8_655 . 3_655 33.21(18) ?
Cu2 Cu1 Cu3 8_655 . 6_555 121.5(3) ?
Cu2 Cu1 Cu3 8_655 . 8_655 14.36(18) ?
Cu2 Cu1 S4 8_655 . . 65.65(18) ?
Cu2 Cu1 S5 8_655 . 10_654 117.73(18) ?
Cu2 Cu1 S6 8_655 . 10_654 90.2(2) ?
Cu3 Cu1 Cu3 . . 3_655 113.7(2) ?
Cu3 Cu1 Cu3 . . 6_555 18.87(16) ?
Cu3 Cu1 Cu3 . . 8_655 121.3(3) ?
Cu3 Cu1 S4 . . . 60.64(16) ?
Cu3 Cu1 S5 . . 10_654 110.96(17) ?
Cu3 Cu1 S6 . . 10_654 104.32(18) ?
Cu3 Cu1 Cu3 3_655 . 6_555 101.3(2) ?
Cu3 Cu1 Cu3 3_655 . 8_655 18.87(16) ?
Cu3 Cu1 S4 3_655 . . 56.09(14) ?
Cu3 Cu1 S5 3_655 . 10_654 101.28(17) ?
Cu3 Cu1 S6 3_655 . 10_654 122.97(16) ?
Cu3 Cu1 Cu3 6_555 . 8_655 113.7(2) ?
Cu3 Cu1 S4 6_555 . . 56.09(14) ?
Cu3 Cu1 S5 6_555 . 10_654 101.28(17) ?
Cu3 Cu1 S6 6_555 . 10_654 122.97(16) ?
Cu3 Cu1 S4 8_655 . . 60.64(16) ?
Cu3 Cu1 S5 8_655 . 10_654 110.96(17) ?
Cu3 Cu1 S6 8_655 . 10_654 104.32(18) ?
S4 Cu1 S5 . . 10_654 136.3(2) ?
S4 Cu1 S6 . . 10_654 120.8(2) ?
S5 Cu1 S6 10_654 . 10_654 102.9(2) ?
Fe2 Cu2 Fe3 . . . 71.71(19) ?
Fe2 Cu2 Fe3 . . 3_655 109.6(3) ?
Fe2 Cu2 Fe3 . . 8_655 92.7(3) ?
Fe2 Cu2 Cu1 . . . 73.2(2) ?
Fe2 Cu2 Cu1 . . 3_655 99.09(17) ?
Fe2 Cu2 Cu2 . . 6_555 124.6(2) ?
Fe2 Cu2 Cu3 . . . 132.9(6) ?
Fe2 Cu2 Cu3 . . 6_555 130.5(3) ?
Fe2 Cu2 S4 . . . 60.11(12) ?
Fe2 Cu2 S7 . . . 61.43(12) ?
Fe2 Cu2 S8 . . 10_554 169.2(2) ?
Fe3 Cu2 Fe3 . . 3_655 42.4(2) ?
Fe3 Cu2 Fe3 . . 8_655 21.9(3) ?
Fe3 Cu2 Cu1 . . . 9.1(2) ?
Fe3 Cu2 Cu1 . . 3_655 34.65(17) ?
Fe3 Cu2 Cu2 . . 6_555 80.0(2) ?
Fe3 Cu2 Cu3 . . . 116.2(6) ?
Fe3 Cu2 Cu3 . . 6_555 96.0(3) ?
Fe3 Cu2 S4 . . . 56.39(18) ?
Fe3 Cu2 S7 . . . 133.0(2) ?
Fe3 Cu2 S8 . . 10_554 106.8(2) ?
Fe3 Cu2 Fe3 3_655 . 8_655 30.4(3) ?
Fe3 Cu2 Cu1 3_655 . . 46.0(3) ?
Fe3 Cu2 Cu1 3_655 . 3_655 10.7(2) ?
Fe3 Cu2 Cu2 3_655 . 6_555 41.6(2) ?
Fe3 Cu2 Cu3 3_655 . . 76.7(6) ?
Fe3 Cu2 Cu3 3_655 . 6_555 56.9(3) ?
Fe3 Cu2 S4 3_655 . . 63.8(2) ?
Fe3 Cu2 S7 3_655 . . 163.0(3) ?
Fe3 Cu2 S8 3_655 . 10_554 73.2(2) ?
Fe3 Cu2 Cu1 8_655 . . 19.6(3) ?
Fe3 Cu2 Cu1 8_655 . 3_655 28.6(3) ?
Fe3 Cu2 Cu2 8_655 . 6_555 72.0(3) ?
Fe3 Cu2 Cu3 8_655 . . 106.6(7) ?
Fe3 Cu2 Cu3 8_655 . 6_555 87.2(4) ?
Fe3 Cu2 S4 8_655 . . 72.2(3) ?
Fe3 Cu2 S7 8_655 . . 152.4(4) ?
Fe3 Cu2 S8 8_655 . 10_554 85.0(3) ?
Cu1 Cu2 Cu1 . . 3_655 40.04(19) ?
Cu1 Cu2 Cu2 . . 6_555 86.0(3) ?
Cu1 Cu2 Cu3 . . . 122.1(6) ?
Cu1 Cu2 Cu3 . . 6_555 101.9(3) ?
Cu1 Cu2 S4 . . . 65.1(2) ?
Cu1 Cu2 S7 . . . 133.0(3) ?
Cu1 Cu2 S8 . . 10_554 103.6(2) ?
Cu1 Cu2 Cu2 3_655 . 6_555 45.92(18) ?
Cu1 Cu2 Cu3 3_655 . . 82.1(6) ?
Cu1 Cu2 Cu3 3_655 . 6_555 61.8(3) ?
Cu1 Cu2 S4 3_655 . . 54.52(14) ?
Cu1 Cu2 S7 3_655 . . 154.2(2) ?
Cu1 Cu2 S8 3_655 . 10_554 83.87(16) ?
Cu2 Cu2 Cu3 6_555 . . 36.3(5) ?
Cu2 Cu2 Cu3 6_555 . 6_555 15.9(2) ?
Cu2 Cu2 S4 6_555 . . 64.49(18) ?
Cu2 Cu2 S7 6_555 . . 129.4(2) ?
Cu2 Cu2 S8 6_555 . 10_554 64.69(18) ?
Cu3 Cu2 Cu3 . . 6_555 20.3(5) ?
Cu3 Cu2 S4 . . . 85.1(6) ?
Cu3 Cu2 S7 . . . 98.8(6) ?
Cu3 Cu2 S8 . . 10_554 57.7(5) ?
Cu3 Cu2 S4 6_555 . . 73.0(3) ?
Cu3 Cu2 S7 6_555 . . 116.3(3) ?
Cu3 Cu2 S8 6_555 . 10_554 60.1(2) ?
S4 Cu2 S7 . . . 99.76(17) ?
S4 Cu2 S8 . . 10_554 128.5(2) ?
S7 Cu2 S8 . . 10_554 118.5(2) ?
La4 Cu3 Fe3 9_445 . 3_655 120.2(3) ?
La4 Cu3 Fe3 9_445 . 8_655 131.3(3) ?
La4 Cu3 Cu1 9_445 . . 121.3(2) ?
La4 Cu3 Cu1 9_445 . 3_655 111.95(19) ?
La4 Cu3 Cu2 9_445 . . 112.3(6) ?
La4 Cu3 Cu2 9_445 . 6_555 89.7(3) ?
La4 Cu3 Cu3 9_445 . 6_555 82.2(5) ?
La4 Cu3 S4 9_445 . . 64.84(13) ?
La4 Cu3 S8 9_445 . 10_554 137.9(2) ?
Fe3 Cu3 Fe3 3_655 . 8_655 32.9(3) ?
Fe3 Cu3 Cu1 3_655 . . 40.9(2) ?
Fe3 Cu3 Cu1 3_655 . 3_655 9.3(2) ?
Fe3 Cu3 Cu2 3_655 . . 83.8(6) ?
Fe3 Cu3 Cu2 3_655 . 6_555 45.4(3) ?
Fe3 Cu3 Cu3 3_655 . 6_555 60.8(5) ?
Fe3 Cu3 S4 3_655 . . 63.5(2) ?
Fe3 Cu3 S8 3_655 . 10_554 80.5(3) ?
Fe3 Cu3 Cu1 8_655 . . 12.5(2) ?
Fe3 Cu3 Cu1 8_655 . 3_655 34.4(2) ?
Fe3 Cu3 Cu2 8_655 . . 51.3(5) ?
Fe3 Cu3 Cu2 8_655 . 6_555 78.2(3) ?
Fe3 Cu3 Cu3 8_655 . 6_555 93.7(5) ?
Fe3 Cu3 S4 8_655 . . 66.8(3) ?
Fe3 Cu3 S8 8_655 . 10_554 86.9(3) ?
Cu1 Cu3 Cu1 . . 3_655 39.47(17) ?
Cu1 Cu3 Cu2 . . . 43.5(5) ?
Cu1 Cu3 Cu2 . . 6_555 84.4(3) ?
Cu1 Cu3 Cu3 . . 6_555 100.3(5) ?
Cu1 Cu3 S4 . . . 58.41(16) ?
Cu1 Cu3 S8 . . 10_554 98.6(2) ?
Cu1 Cu3 Cu2 3_655 . . 83.0(6) ?
Cu1 Cu3 Cu2 3_655 . 6_555 44.9(2) ?
Cu1 Cu3 Cu3 3_655 . 6_555 60.8(4) ?
Cu1 Cu3 S4 3_655 . . 54.20(14) ?
Cu1 Cu3 S8 3_655 . 10_554 89.7(2) ?
Cu2 Cu3 Cu2 . . 6_555 127.8(7) ?
Cu2 Cu3 Cu3 . . 6_555 143.7(8) ?
Cu2 Cu3 S4 . . . 77.9(5) ?
Cu2 Cu3 S8 . . 10_554 105.7(6) ?
Cu2 Cu3 Cu3 6_555 . 6_555 15.9(4) ?
Cu2 Cu3 S4 6_555 . . 69.8(3) ?
Cu2 Cu3 S8 6_555 . 10_554 80.8(3) ?
Cu3 Cu3 S4 6_555 . . 79.3(5) ?
Cu3 Cu3 S8 6_555 . 10_554 77.6(5) ?
S4 Cu3 S8 . . 10_554 143.5(3) ?
La2 S1 Fe1 10_555 . . 158.57(8) ?
La4 S2 La4 . . 3_655 130.84(8) ?
La2 S3 Fe1 . . . 160.76(8) ?
La4 S4 La4 9_445 . 11_645 92.21(7) ?
La4 S4 Fe3 9_445 . . 148.48(17) ?
La4 S4 Fe3 9_445 . 3_655 115.64(17) ?
La4 S4 Fe3 9_445 . 6_555 148.48(17) ?
La4 S4 Fe3 9_445 . 8_655 115.64(17) ?
La4 S4 Cu1 9_445 . . 130.03(5) ?
La4 S4 Cu1 9_445 . 3_655 130.03(5) ?
La4 S4 Cu2 9_445 . . 80.91(11) ?
La4 S4 Cu2 9_445 . 3_655 153.39(12) ?
La4 S4 Cu2 9_445 . 6_555 80.91(11) ?
La4 S4 Cu2 9_445 . 8_655 153.39(12) ?
La4 S4 Cu3 9_445 . . 71.41(12) ?
La4 S4 Cu3 9_445 . 3_655 160.23(14) ?
La4 S4 Cu3 9_445 . 6_555 71.41(12) ?
La4 S4 Cu3 9_445 . 8_655 160.23(14) ?
La4 S4 Fe3 11_645 . . 115.64(17) ?
La4 S4 Fe3 11_645 . 3_655 148.48(17) ?
La4 S4 Fe3 11_645 . 6_555 115.64(17) ?
La4 S4 Fe3 11_645 . 8_655 148.48(17) ?
La4 S4 Cu1 11_645 . . 130.03(5) ?
La4 S4 Cu1 11_645 . 3_655 130.03(5) ?
La4 S4 Cu2 11_645 . . 153.39(12) ?
La4 S4 Cu2 11_645 . 3_655 80.91(11) ?
La4 S4 Cu2 11_645 . 6_555 153.39(12) ?
La4 S4 Cu2 11_645 . 8_655 80.91(11) ?
La4 S4 Cu3 11_645 . . 160.23(14) ?
La4 S4 Cu3 11_645 . 3_655 71.41(12) ?
La4 S4 Cu3 11_645 . 6_555 160.23(14) ?
La4 S4 Cu3 11_645 . 8_655 71.41(12) ?
Fe3 S4 Fe3 . . 3_655 44.1(2) ?
Fe3 S4 Fe3 . . 6_555 27.4(2) ?
Fe3 S4 Fe3 . . 8_655 33.9(2) ?
Fe3 S4 Cu1 . . . 18.50(17) ?
Fe3 S4 Cu1 . . 3_655 39.5(2) ?
Fe3 S4 Cu2 . . . 67.6(2) ?
Fe3 S4 Cu2 . . 3_655 53.0(2) ?
Fe3 S4 Cu2 . . 6_555 79.8(2) ?
Fe3 S4 Cu2 . . 8_655 36.2(2) ?
Fe3 S4 Cu3 . . . 78.1(2) ?
Fe3 S4 Cu3 . . 3_655 51.2(2) ?
Fe3 S4 Cu3 . . 6_555 83.3(2) ?
Fe3 S4 Cu3 . . 8_655 44.4(2) ?
Fe3 S4 Fe3 3_655 . 6_555 33.9(2) ?
Fe3 S4 Fe3 3_655 . 8_655 27.4(2) ?
Fe3 S4 Cu1 3_655 . . 39.5(2) ?
Fe3 S4 Cu1 3_655 . 3_655 18.50(17) ?
Fe3 S4 Cu2 3_655 . . 53.0(2) ?
Fe3 S4 Cu2 3_655 . 3_655 67.6(2) ?
Fe3 S4 Cu2 3_655 . 6_555 36.2(2) ?
Fe3 S4 Cu2 3_655 . 8_655 79.8(2) ?
Fe3 S4 Cu3 3_655 . . 51.2(2) ?
Fe3 S4 Cu3 3_655 . 3_655 78.1(2) ?
Fe3 S4 Cu3 3_655 . 6_555 44.4(2) ?
Fe3 S4 Cu3 3_655 . 8_655 83.3(2) ?
Fe3 S4 Fe3 6_555 . 8_655 44.1(2) ?
Fe3 S4 Cu1 6_555 . . 39.5(2) ?
Fe3 S4 Cu1 6_555 . 3_655 18.50(17) ?
Fe3 S4 Cu2 6_555 . . 79.8(2) ?
Fe3 S4 Cu2 6_555 . 3_655 36.2(2) ?
Fe3 S4 Cu2 6_555 . 6_555 67.6(2) ?
Fe3 S4 Cu2 6_555 . 8_655 53.0(2) ?
Fe3 S4 Cu3 6_555 . . 83.3(2) ?
Fe3 S4 Cu3 6_555 . 3_655 44.4(2) ?
Fe3 S4 Cu3 6_555 . 6_555 78.1(2) ?
Fe3 S4 Cu3 6_555 . 8_655 51.2(2) ?
Fe3 S4 Cu1 8_655 . . 18.50(17) ?
Fe3 S4 Cu1 8_655 . 3_655 39.5(2) ?
Fe3 S4 Cu2 8_655 . . 36.2(2) ?
Fe3 S4 Cu2 8_655 . 3_655 79.8(2) ?
Fe3 S4 Cu2 8_655 . 6_555 53.0(2) ?
Fe3 S4 Cu2 8_655 . 8_655 67.6(2) ?
Fe3 S4 Cu3 8_655 . . 44.4(2) ?
Fe3 S4 Cu3 8_655 . 3_655 83.3(2) ?
Fe3 S4 Cu3 8_655 . 6_555 51.2(2) ?
Fe3 S4 Cu3 8_655 . 8_655 78.1(2) ?
Cu1 S4 Cu1 . . 3_655 43.87(18) ?
Cu1 S4 Cu2 . . . 49.21(12) ?
Cu1 S4 Cu2 . . 3_655 70.63(15) ?
Cu1 S4 Cu2 . . 6_555 70.63(15) ?
Cu1 S4 Cu2 . . 8_655 49.21(12) ?
Cu1 S4 Cu3 . . . 60.95(13) ?
Cu1 S4 Cu3 . . 3_655 69.70(14) ?
Cu1 S4 Cu3 . . 6_555 69.70(14) ?
Cu1 S4 Cu3 . . 8_655 60.95(13) ?
Cu1 S4 Cu2 3_655 . . 70.63(15) ?
Cu1 S4 Cu2 3_655 . 3_655 49.21(12) ?
Cu1 S4 Cu2 3_655 . 6_555 49.21(12) ?
Cu1 S4 Cu2 3_655 . 8_655 70.63(15) ?
Cu1 S4 Cu3 3_655 . . 69.70(14) ?
Cu1 S4 Cu3 3_655 . 3_655 60.95(13) ?
Cu1 S4 Cu3 3_655 . 6_555 60.95(13) ?
Cu1 S4 Cu3 3_655 . 8_655 69.70(14) ?
Cu2 S4 Cu2 . . 3_655 115.87(18) ?
Cu2 S4 Cu2 . . 6_555 51.01(16) ?
Cu2 S4 Cu2 . . 8_655 93.75(17) ?
Cu2 S4 Cu3 . . . 17.01(16) ?
Cu2 S4 Cu3 . . 3_655 118.67(19) ?
Cu2 S4 Cu3 . . 6_555 37.22(16) ?
Cu2 S4 Cu3 . . 8_655 108.65(18) ?
Cu2 S4 Cu2 3_655 . 6_555 93.75(17) ?
Cu2 S4 Cu2 3_655 . 8_655 51.01(16) ?
Cu2 S4 Cu3 3_655 . . 118.67(19) ?
Cu2 S4 Cu3 3_655 . 3_655 17.01(16) ?
Cu2 S4 Cu3 3_655 . 6_555 108.65(18) ?
Cu2 S4 Cu3 3_655 . 8_655 37.22(16) ?
Cu2 S4 Cu2 6_555 . 8_655 115.87(18) ?
Cu2 S4 Cu3 6_555 . . 37.22(16) ?
Cu2 S4 Cu3 6_555 . 3_655 108.65(18) ?
Cu2 S4 Cu3 6_555 . 6_555 17.01(16) ?
Cu2 S4 Cu3 6_555 . 8_655 118.67(19) ?
Cu2 S4 Cu3 8_655 . . 108.65(18) ?
Cu2 S4 Cu3 8_655 . 3_655 37.22(16) ?
Cu2 S4 Cu3 8_655 . 6_555 118.67(19) ?
Cu2 S4 Cu3 8_655 . 8_655 17.01(16) ?
Cu3 S4 Cu3 . . 3_655 126.7(2) ?
Cu3 S4 Cu3 . . 6_555 21.41(17) ?
Cu3 S4 Cu3 . . 8_655 121.9(2) ?
Cu3 S4 Cu3 3_655 . 6_555 121.9(2) ?
Cu3 S4 Cu3 3_655 . 8_655 21.41(17) ?
Cu3 S4 Cu3 6_555 . 8_655 126.7(2) ?
La3 S5 La3 . . 3_756 176.56(10) ?
La3 S5 La3 . . 6_556 90.994(9) ?
La3 S5 La3 . . 8_755 88.903(9) ?
La3 S5 Fe3 . . 10_655 69.69(16) ?
La3 S5 Fe3 . . 12_556 113.75(18) ?
La3 S5 Fe3 . . 13_656 89.59(17) ?
La3 S5 Fe3 . . 15_555 93.60(17) ?
La3 S5 Cu1 . . 10_655 76.32(9) ?
La3 S5 Cu1 . . 12_556 107.00(11) ?
La3 S5 La3 3_756 . 6_556 88.903(9) ?
La3 S5 La3 3_756 . 8_755 90.994(9) ?
La3 S5 Fe3 3_756 . 10_655 113.75(18) ?
La3 S5 Fe3 3_756 . 12_556 69.69(16) ?
La3 S5 Fe3 3_756 . 13_656 93.60(17) ?
La3 S5 Fe3 3_756 . 15_555 89.59(17) ?
La3 S5 Cu1 3_756 . 10_655 107.00(11) ?
La3 S5 Cu1 3_756 . 12_556 76.32(9) ?
La3 S5 La3 6_556 . 8_755 176.56(10) ?
La3 S5 Fe3 6_556 . 10_655 89.59(17) ?
La3 S5 Fe3 6_556 . 12_556 93.60(17) ?
La3 S5 Fe3 6_556 . 13_656 69.69(16) ?
La3 S5 Fe3 6_556 . 15_555 113.75(18) ?
La3 S5 Cu1 6_556 . 10_655 107.00(11) ?
La3 S5 Cu1 6_556 . 12_556 76.32(9) ?
La3 S5 Fe3 8_755 . 10_655 93.60(17) ?
La3 S5 Fe3 8_755 . 12_556 89.59(17) ?
La3 S5 Fe3 8_755 . 13_656 113.75(18) ?
La3 S5 Fe3 8_755 . 15_555 69.69(16) ?
La3 S5 Cu1 8_755 . 10_655 76.32(9) ?
La3 S5 Cu1 8_755 . 12_556 107.00(11) ?
Fe3 S5 Fe3 10_655 . 12_556 44.3(2) ?
Fe3 S5 Fe3 10_655 . 13_656 27.6(2) ?
Fe3 S5 Fe3 10_655 . 15_555 34.0(2) ?
Fe3 S5 Cu1 10_655 . 10_655 18.49(17) ?
Fe3 S5 Cu1 10_655 . 12_556 39.5(2) ?
Fe3 S5 Fe3 12_556 . 13_656 34.0(2) ?
Fe3 S5 Fe3 12_556 . 15_555 27.6(2) ?
Fe3 S5 Cu1 12_556 . 10_655 39.5(2) ?
Fe3 S5 Cu1 12_556 . 12_556 18.49(17) ?
Fe3 S5 Fe3 13_656 . 15_555 44.3(2) ?
Fe3 S5 Cu1 13_656 . 10_655 39.5(2) ?
Fe3 S5 Cu1 13_656 . 12_556 18.49(17) ?
Fe3 S5 Cu1 15_555 . 10_655 18.49(17) ?
Fe3 S5 Cu1 15_555 . 12_556 39.5(2) ?
Cu1 S5 Cu1 10_655 . 12_556 43.53(18) ?
La3 S6 La3 . . 8_755 89.50(6) ?
La3 S6 La4 . . . 84.677(17) ?
La3 S6 La4 . . 3_755 157.02(8) ?
La3 S6 Cu1 . . 10_655 77.42(10) ?
La3 S6 La4 8_755 . . 157.02(8) ?
La3 S6 La4 8_755 . 3_755 84.677(17) ?
La3 S6 Cu1 8_755 . 10_655 77.42(10) ?
La4 S6 La4 . . 3_755 92.07(6) ?
La4 S6 Cu1 . . 10_655 122.53(8) ?
La4 S6 Cu1 3_755 . 10_655 122.53(8) ?
La4 S7 La4 9_445 . 12_455 168.97(7) ?
La4 S7 Cu2 9_445 . . 81.30(11) ?
La4 S7 Cu2 9_445 . 4_555 94.75(11) ?
La4 S7 Cu2 12_455 . . 94.75(11) ?
La4 S7 Cu2 12_455 . 4_555 81.30(11) ?
Cu2 S7 Cu2 . . 4_555 138.29(18) ?
La1 S8 La1 . . 3_656 89.27(6) ?
La1 S8 La3 . . 3_656 163.47(9) ?
La1 S8 La3 . . 8_655 85.990(15) ?
La1 S8 Cu2 . . 10_555 80.29(12) ?
La1 S8 Cu2 . . 13_556 115.61(13) ?
La1 S8 Cu3 . . 10_555 81.90(15) ?
La1 S8 Cu3 . . 13_556 99.20(15) ?
La1 S8 La3 3_656 . 3_656 85.990(15) ?
La1 S8 La3 3_656 . 8_655 163.47(9) ?
La1 S8 Cu2 3_656 . 10_555 115.61(13) ?
La1 S8 Cu2 3_656 . 13_556 80.29(12) ?
La1 S8 Cu3 3_656 . 10_555 99.20(15) ?
La1 S8 Cu3 3_656 . 13_556 81.90(15) ?
La3 S8 La3 3_656 . 8_655 94.10(6) ?
La3 S8 Cu2 3_656 . 10_555 116.00(14) ?
La3 S8 Cu2 3_656 . 13_556 79.19(12) ?
La3 S8 Cu3 3_656 . 10_555 114.49(16) ?
La3 S8 Cu3 3_656 . 13_556 95.81(15) ?
La3 S8 Cu2 8_655 . 10_555 79.19(12) ?
La3 S8 Cu2 8_655 . 13_556 116.00(14) ?
La3 S8 Cu3 8_655 . 10_555 95.81(15) ?
La3 S8 Cu3 8_655 . 13_556 114.49(16) ?
Cu2 S8 Cu2 10_555 . 13_556 50.62(17) ?
Cu2 S8 Cu3 10_555 . 10_555 16.62(17) ?
Cu2 S8 Cu3 10_555 . 13_556 39.18(18) ?
Cu2 S8 Cu3 13_556 . 10_555 39.18(18) ?
Cu2 S8 Cu3 13_556 . 13_556 16.62(17) ?
Cu3 S8 Cu3 10_555 . 13_556 24.72(19) ?
La1 O1 La2 . . . 103.17(12) ?
La1 O1 La3 . . . 114.49(13) ?
La1 O1 La4 . . . 108.08(12) ?
La2 O1 La3 . . . 111.00(12) ?
La2 O1 La4 . . . 102.87(12) ?
La3 O1 La4 . . . 115.88(13) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   19    0    0    1    0
 0.061575 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
La1       3  2     0.500000 0.500000 0.428366 0.537273
 0.007766 0.006189 0.005400-0.000000-0.000000-0.000105      0011111001
La2       3  2     0.250000 0.500000 0.329923 0.250000
 0.004867 0.006678 0.004252-0.000000-0.000000 0.000000      0010111000
La3       3  2     1.000000 0.788064 0.320551 0.533498
 0.006828 0.008118 0.006404 0.001421-0.000300 0.000459      0111111111
La4       3  2     0.500000 0.776080 0.433074 0.250000
 0.006077 0.008487 0.006374-0.001133 0.000000-0.000000      0110111100
Cu1       2  2     0.250000 0.000000 0.248758 0.250000
 0.007157 0.018938 0.006764 0.000000-0.000000 0.000000      0010111000
Fe1       2  1     0.250000 0.500000 0.010216-0.000019
 0.020752 0.000000 0.000000 0.000000 0.000000 0.000000      0011100000
S1        5  2     0.500000 0.000000 0.232002 0.486755
 0.008310 0.010692 0.007069-0.000000 0.000000 0.002025      0011111001
S2        5  2     0.250000 0.500000 0.480434 0.250000
 0.006511 0.008574 0.010672-0.000000-0.000000-0.000000      0010111000
S3        5  2     0.500000 0.235583 0.268444 0.250000
 0.008137 0.011601 0.008306-0.003249 0.000000 0.000000      0110111100
S4        5  2     0.250000 0.500000 0.013870 0.250000
 0.008004 0.011056 0.013404 0.000000 0.000000-0.000000      0010111000
S5        5  2     0.250000 1.000000 0.323957 0.750000
 0.006915 0.018273 0.005131-0.000000-0.000000 0.000000      0010111000
S6        5  2     0.500000 1.000000 0.392153 0.436957
 0.007571 0.018682 0.022763 0.000000 0.000000 0.011059      0011111001
S7        5  2     0.500000 0.246440 0.000000 0.000000
 0.010311 0.014259 0.014925-0.000000-0.000000 0.006811      0100111001
S8        5  2     0.500000 0.320925 0.383860 0.750000
 0.034499 0.021900 0.008139-0.020414 0.000000 0.000000      0110111100
Fe3       2  1     0.125000 0.568278 0.095177 0.194177
 0.015524 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
Cu3       1  1     0.125000 0.500000 0.094671 0.163167
 0.026021 0.000000 0.000000 0.000000 0.000000 0.000000      0011100000
Fe2       1  1     0.250000 0.329879 0.060262 0.149453
 0.044627 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
Cu2       1  1     0.125000 0.292554 0.053827 0.205702
 0.010396 0.000000 0.000000 0.000000 0.000000 0.000000      0111100000
O1        4  2     1.000000 0.653557 0.376992 0.404533
 0.005623 0.007798 0.008226-0.000027-0.000360 0.002384      0111111111
--------------------------   s.u. block   --------------------------------------
 0.000125 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
La1                0.000000 0.000000 0.000014 0.000041
 0.000187 0.000172 0.000193 0.000000 0.000000 0.000127
La2                0.000000 0.000000 0.000021 0.000000
 0.000232 0.000228 0.000253 0.000000 0.000000 0.000000
La3                0.000000 0.000028 0.000010 0.000029
 0.000142 0.000136 0.000149 0.000086 0.000093 0.000091
La4                0.000000 0.000040 0.000015 0.000000
 0.000183 0.000177 0.000195 0.000127 0.000000 0.000000
Cu1                0.000000 0.000000 0.000061 0.000000
 0.000633 0.000767 0.000714 0.000000 0.000000 0.000000
Fe1                0.000000 0.000000 0.000089 0.000350
 0.000542 0.000000 0.000000 0.000000 0.000000 0.000000
S1                 0.000000 0.000000 0.000068 0.000182
 0.000722 0.000756 0.000800 0.000000 0.000000 0.000611
S2                 0.000000 0.000000 0.000093 0.000000
 0.001007 0.001025 0.001181 0.000000 0.000000 0.000000
S3                 0.000000 0.000179 0.000068 0.000000
 0.000736 0.000756 0.000822 0.000607 0.000000 0.000000
S4                 0.000000 0.000000 0.000098 0.000000
 0.001066 0.001077 0.001250 0.000000 0.000000 0.000000
S5                 0.000000 0.000000 0.000101 0.000000
 0.001046 0.001239 0.001117 0.000000 0.000000 0.000000
S6                 0.000000 0.000000 0.000079 0.000224
 0.000803 0.000903 0.001043 0.000000 0.000000 0.000784
S7                 0.000000 0.000200 0.000000 0.000000
 0.000761 0.000833 0.000927 0.000000 0.000000 0.000684
S8                 0.000000 0.000250 0.000084 0.000000
 0.001175 0.000997 0.000919 0.000900 0.000000 0.000000
Fe3                0.000000 0.000693 0.000241 0.000660
 0.001250 0.000000 0.000000 0.000000 0.000000 0.000000
Cu3                0.000000 0.000000 0.000185 0.000517
 0.000976 0.000000 0.000000 0.000000 0.000000 0.000000
Fe2                0.000000 0.000472 0.000162 0.000480
 0.001022 0.000000 0.000000 0.000000 0.000000 0.000000
Cu2                0.000000 0.000506 0.000197 0.000502
 0.000971 0.000000 0.000000 0.000000 0.000000 0.000000
O1                 0.000000 0.000340 0.000119 0.000337
 0.001574 0.001518 0.001774 0.001119 0.001249 0.001200
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.405346 0.048615 0.073101      000  0  0  0
     1.42     0.88
Max2      1  1     1.000000 0.500000 0.057654 0.186545      000  0  0  0
     1.15     0.65
Max3      1  1     1.000000-0.000000 0.215000 0.250000      000  0  0  0
     0.95     0.45
Max4      1  1     1.000000 0.352054 0.003456 0.135475      000  0  0  0
     0.52     0.44
Max5      1  1     1.000000 0.379407 0.133756 0.123231      000  0  0  0
     0.51     0.42
Max6      1  1     1.000000 0.406611 0.087558 0.250000      000  0  0  0
     0.66     0.40
Max7      1  1     1.000000-0.000000 0.341406 0.104275      000  0  0  0
     0.55     0.39
Max8      1  1     1.000000 0.000000 0.425928 0.187956      000  0  0  0
     0.42     0.38
Max9      1  1     1.000000 0.302197 0.434721 0.068843      000  0  0  0
     0.45     0.37
Max10     1  1     1.000000 0.256563 0.088193 0.061780      000  0  0  0
     0.47     0.35
--------------------------   Fourier minima   ----------------------------------
    1    1    1
Min1      1  1     1.000000 0.500000-0.000000 0.000000      000  0  0  0
     1.92     1.73
Min2      1  1     1.000000 0.260184 0.425867 0.250000      000  0  0  0
     1.36     1.43
Min3      1  1     1.000000 0.500000 0.327618 0.250000      000  0  0  0
     1.20     1.30
Min4      1  1     1.000000-0.000000 0.073296 0.004560      000  0  0  0
     1.20     1.26
Min5      1  1     1.000000 0.264822 0.173678 0.037817      000  0  0  0
     1.06     1.11
#--------------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title
cell 9.7971 26.1193 9.7671 90 90 90
esdcell 0.0004 0.0008 0.0004 0 0 0
spgroup Cmcm 63 3
lattice C
symmetry x y z
symmetry -x -y z+1/2
symmetry -x y -z+1/2
symmetry x -y -z
symmetry -x -y -z
symmetry x y -z+1/2
symmetry x -y z+1/2
symmetry -x y z
unitsnumb 2
atlist Cu4 Fe5 La18 O8 S26
formtab -62
atom Cu atradius 1.28 color 34071220
atom Fe atradius 1.26 color 181113000
atom La atradius 1.88 color 90196073
atom O atradius 0.74 color 254003000
atom S atradius 1.04 color 255250000
roundmethod 1
end
*******************************************************************************
refine
  keydynam 0 unstab 0.02 uisolim 0
end refine
fourier
end fourier
dist
  angles 1
end dist
contour
end contour
;






# start Validation Reply Form
_vrf_PLAT076_I                   
;
PROBLEM: Occupancy      0.500 Less Than 1.0 for Sp.pos  .          FE1
RESPONSE: Fe position is a split occupancy, located directly on either side
of a mirror plane, resulting in a 0.5 occupancy.
;
_vrf_PLAT220_I                   
;
PROBLEM: NonSolvent   Resd 1 Cu   Ueq(max)/Ueq(min) Range        4.5 Ratio
RESPONSE: The Cu positions are located in a disordered region of the structure,
with several different occpancies in partially overlapping positions, resulting
in some imbalance in the thermal parameters.
;
# end Validation Reply Form


# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"
