# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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 2386791'
loop_
_audit_author_name
_audit_author_address
'Ekaterina Smirnova'
;Shubnikov Institute of Crystallography
Russia
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2025-01-29 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            'F0 La4.178 Mo3 Na0.822 O16.049'
_chemical_formula_weight         1143.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a;2bc;3'
_symmetry_Int_Tables_number      222

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 x+1/2,-y+1/2,z+1/2
28 -x+1/2,y+1/2,z+1/2
29 -z+1/2,-x+1/2,-y+1/2
30 -z+1/2,x+1/2,y+1/2
31 z+1/2,x+1/2,-y+1/2
32 z+1/2,-x+1/2,y+1/2
33 -y+1/2,-z+1/2,-x+1/2
34 y+1/2,-z+1/2,x+1/2
35 -y+1/2,z+1/2,x+1/2
36 y+1/2,z+1/2,-x+1/2
37 -y+1/2,-x+1/2,z+1/2
38 y+1/2,x+1/2,z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 y+1/2,-x+1/2,-z+1/2
41 -x+1/2,-z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 x+1/2,z+1/2,y+1/2
44 -x+1/2,z+1/2,-y+1/2
45 -z+1/2,-y+1/2,x+1/2
46 -z+1/2,y+1/2,-x+1/2
47 z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2

_cell_length_a                   11.24260(10)
_cell_length_b                   11.24260(10)
_cell_length_c                   11.24260(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1421.02(2)

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            4

_cell_measurement_reflns_used    37944
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      74.1
_cell_measurement_temperature    292.9(3)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.3441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2005

_exptl_absorpt_coefficient_mu    14.857
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.226
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            yellow
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_T_max  0.213
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      292.9
_diffrn_source                   'fine-focus sealed X-ray tube'
_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  'Xcalibur, EosS2 with high theta cut'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1745
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            71302
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         74.34
_diffrn_reflns_theta_full        27.19
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0023
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_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             1469
_reflns_number_gt                1331
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_gt          0.0798
_refine_ls_R_factor_all          0.0256
_refine_ls_wR_factor_ref         0.0858
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_goodness_of_fit_gt    1.00
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1469
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0049000001I²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0468
_refine_ls_shift/su_mean         0.0147
_refine_diff_density_max         1.95
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       5500(300)
_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
F 0.0171 0.0103 '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'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 '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'

_computing_data_collection       
'CrysAlisPro system (CCD 39.46 (release 15-03-2018))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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 0.241950(16) 0 0 Uani 0.00986(2) 12 1 d . . .
La2 La 0.25 0.25 0.25 Uani 0.00917(2) 8 0.5870(13) d . . .
Na1 Na 0.25 0.25 0.25 Uani 0.00917(2) 8 0.4130(13) d . . .
Mo1 Mo 0.25 0 0.5 Uani 0.00922(2) 12 1 d . . .
O1 O 0.13031(8) 0.13031(8) 0.13031(8) Uani 0.01365(9) 16 1 d . . .
O2 O 0.33435(10) 0.42637(11) 0.11228(12) Uani 0.01579(18) 48 1 d . . .
O3 O 0 0 0 Uani 0.016(4) 2 0.09(2) d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 La 0.01000(4) 0.00979(3) 0.00979(3) 0 0 0
La2 La 0.00917(4) 0.00917(4) 0.00917(4) -0.000995(18) -0.000995(18)
-0.000995(18)
Na1 Na 0.00917(4) 0.00917(4) 0.00917(4) -0.000995(18) -0.000995(18)
-0.000995(18)
Mo1 Mo 0.01007(5) 0.00879(4) 0.00879(4) 0 0 0
O1 O 0.01365(15) 0.01365(15) 0.01365(15) 0.00252(17) 0.00252(17) 0.00252(17)
O2 O 0.0150(3) 0.0155(3) 0.0169(3) 0.0008(3) -0.0047(3) -0.0010(3)
O3 O 0.016(7) 0.016(7) 0.016(7) 0 0 0

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 . 5_555 3.84687(19) ?
La1 La1 . 6_555 3.84687(19) ?
La1 La1 . 9_555 3.84687(19) ?
La1 La1 . 10_555 3.84687(19) ?
La1 Na1 . . 3.97589(5) ?
La1 Na1 . 4_555 3.97589(5) ?
La1 Na1 . 13_555 3.97589(5) ?
La1 Na1 . 15_555 3.97589(5) ?
La1 O1 . . 2.4224(9) ?
La1 O1 . 4_555 2.4224(9) ?
La1 O1 . 13_555 2.4224(9) ?
La1 O1 . 15_555 2.4224(9) ?
La2 Na1 . . 0 ?
La2 O1 . . 2.3307(9) ?
La2 O1 . 25_555 2.3307(9) ?
Na1 O1 . . 2.3307(9) ?
Na1 O1 . 25_555 2.3307(9) ?
Mo1 O2 . 17_556 1.7827(13) ?
Mo1 O2 . 20_555 1.7827(13) ?
Mo1 O2 . 25_555 1.7827(13) ?
Mo1 O2 . 28_545 1.7827(13) ?

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 La1 5_555 . 6_555 90.000(5) ?
La1 La1 La1 5_555 . 9_555 60.000(3) ?
La1 La1 La1 5_555 . 10_555 60.000(3) ?
La1 La1 Na1 5_555 . . 61.0678(16) ?
La1 La1 Na1 5_555 . 4_555 121.062(3) ?
La1 La1 Na1 5_555 . 13_555 61.0678(16) ?
La1 La1 Na1 5_555 . 15_555 121.062(3) ?
La1 La1 O1 5_555 . . 37.44(2) ?
La1 La1 O1 5_555 . 4_555 93.51(2) ?
La1 La1 O1 5_555 . 13_555 37.44(2) ?
La1 La1 O1 5_555 . 15_555 93.51(2) ?
La1 La1 La1 6_555 . 9_555 60.000(3) ?
La1 La1 La1 6_555 . 10_555 60.000(3) ?
La1 La1 Na1 6_555 . . 121.062(3) ?
La1 La1 Na1 6_555 . 4_555 61.0678(16) ?
La1 La1 Na1 6_555 . 13_555 121.062(3) ?
La1 La1 Na1 6_555 . 15_555 61.0678(16) ?
La1 La1 O1 6_555 . . 93.51(2) ?
La1 La1 O1 6_555 . 4_555 37.44(2) ?
La1 La1 O1 6_555 . 13_555 93.51(2) ?
La1 La1 O1 6_555 . 15_555 37.44(2) ?
La1 La1 La1 9_555 . 10_555 90.000(5) ?
La1 La1 Na1 9_555 . . 61.0678(16) ?
La1 La1 Na1 9_555 . 4_555 121.062(3) ?
La1 La1 Na1 9_555 . 13_555 121.062(3) ?
La1 La1 Na1 9_555 . 15_555 61.0678(16) ?
La1 La1 O1 9_555 . . 37.44(2) ?
La1 La1 O1 9_555 . 4_555 93.51(2) ?
La1 La1 O1 9_555 . 13_555 93.51(2) ?
La1 La1 O1 9_555 . 15_555 37.44(2) ?
La1 La1 Na1 10_555 . . 121.062(3) ?
La1 La1 Na1 10_555 . 4_555 61.0678(16) ?
La1 La1 Na1 10_555 . 13_555 61.0678(16) ?
La1 La1 Na1 10_555 . 15_555 121.062(3) ?
La1 La1 O1 10_555 . . 93.51(2) ?
La1 La1 O1 10_555 . 4_555 37.44(2) ?
La1 La1 O1 10_555 . 13_555 37.44(2) ?
La1 La1 O1 10_555 . 15_555 93.51(2) ?
Na1 La1 Na1 . . 4_555 177.391(5) ?
Na1 La1 Na1 . . 13_555 89.9703(7) ?
Na1 La1 Na1 . . 15_555 89.9703(7) ?
Na1 La1 O1 . . . 32.51(2) ?
Na1 La1 O1 . . 4_555 150.10(2) ?
Na1 La1 O1 . . 13_555 90.68(2) ?
Na1 La1 O1 . . 15_555 90.68(2) ?
Na1 La1 Na1 4_555 . 13_555 89.9703(7) ?
Na1 La1 Na1 4_555 . 15_555 89.9703(7) ?
Na1 La1 O1 4_555 . . 150.10(2) ?
Na1 La1 O1 4_555 . 4_555 32.51(2) ?
Na1 La1 O1 4_555 . 13_555 90.68(2) ?
Na1 La1 O1 4_555 . 15_555 90.68(2) ?
Na1 La1 Na1 13_555 . 15_555 177.391(5) ?
Na1 La1 O1 13_555 . . 90.68(2) ?
Na1 La1 O1 13_555 . 4_555 90.68(2) ?
Na1 La1 O1 13_555 . 13_555 32.51(2) ?
Na1 La1 O1 13_555 . 15_555 150.10(2) ?
Na1 La1 O1 15_555 . . 90.68(2) ?
Na1 La1 O1 15_555 . 4_555 90.68(2) ?
Na1 La1 O1 15_555 . 13_555 150.10(2) ?
Na1 La1 O1 15_555 . 15_555 32.51(2) ?
O1 La1 O1 . . 4_555 117.58(3) ?
O1 La1 O1 . . 13_555 74.43(3) ?
O1 La1 O1 . . 15_555 74.43(3) ?
O1 La1 O1 4_555 . 13_555 74.43(3) ?
O1 La1 O1 4_555 . 15_555 74.43(3) ?
O1 La1 O1 13_555 . 15_555 117.58(3) ?
Na1 La2 O1 . . . 0 ?
Na1 La2 O1 . . 25_555 0 ?
O1 La2 O1 . . 25_555 180 ?
La1 Na1 La1 . . 5_555 57.864(3) ?
La1 Na1 La1 . . 9_555 57.864(3) ?
La1 Na1 La1 . . 25_555 180 ?
La1 Na1 La1 . . 29_555 122.136(3) ?
La1 Na1 La1 . . 33_555 122.136(3) ?
La1 Na1 La2 . . . 0 ?
La1 Na1 O1 . . . 33.96(2) ?
La1 Na1 O1 . . 25_555 146.04(2) ?
La1 Na1 La1 5_555 . 9_555 57.864(3) ?
La1 Na1 La1 5_555 . 25_555 122.136(3) ?
La1 Na1 La1 5_555 . 29_555 180 ?
La1 Na1 La1 5_555 . 33_555 122.136(3) ?
La1 Na1 La2 5_555 . . 0 ?
La1 Na1 O1 5_555 . . 33.96(2) ?
La1 Na1 O1 5_555 . 25_555 146.04(2) ?
La1 Na1 La1 9_555 . 25_555 122.136(3) ?
La1 Na1 La1 9_555 . 29_555 122.136(3) ?
La1 Na1 La1 9_555 . 33_555 180 ?
La1 Na1 La2 9_555 . . 0 ?
La1 Na1 O1 9_555 . . 33.96(2) ?
La1 Na1 O1 9_555 . 25_555 146.04(2) ?
La1 Na1 La1 25_555 . 29_555 57.864(3) ?
La1 Na1 La1 25_555 . 33_555 57.864(3) ?
La1 Na1 La2 25_555 . . 0 ?
La1 Na1 O1 25_555 . . 146.04(2) ?
La1 Na1 O1 25_555 . 25_555 33.96(2) ?
La1 Na1 La1 29_555 . 33_555 57.864(3) ?
La1 Na1 La2 29_555 . . 0 ?
La1 Na1 O1 29_555 . . 146.04(2) ?
La1 Na1 O1 29_555 . 25_555 33.96(2) ?
La1 Na1 La2 33_555 . . 0 ?
La1 Na1 O1 33_555 . . 146.04(2) ?
La1 Na1 O1 33_555 . 25_555 33.96(2) ?
La2 Na1 O1 . . . 0 ?
La2 Na1 O1 . . 25_555 0 ?
O1 Na1 O1 . . 25_555 180 ?
O2 Mo1 O2 17_556 . 20_555 115.73(5) ?
O2 Mo1 O2 17_556 . 25_555 106.44(6) ?
O2 Mo1 O2 17_556 . 28_545 106.44(6) ?
O2 Mo1 O2 20_555 . 25_555 106.44(6) ?
O2 Mo1 O2 20_555 . 28_545 106.44(6) ?
O2 Mo1 O2 25_555 . 28_545 115.73(5) ?
La1 O1 La1 . . 5_555 105.13(3) ?
La1 O1 La1 . . 9_555 105.13(3) ?
La1 O1 La2 . . . 113.53(4) ?
La1 O1 Na1 . . . 113.53(4) ?
La1 O1 La1 5_555 . 9_555 105.13(3) ?
La1 O1 La2 5_555 . . 113.53(4) ?
La1 O1 Na1 5_555 . . 113.53(4) ?
La1 O1 La2 9_555 . . 113.53(4) ?
La1 O1 Na1 9_555 . . 113.53(4) ?
La2 O1 Na1 . . . 0 ?

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
? ? ? ? ? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?
# start Validation Reply Form
_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Resid. Dens.  0.27Ang From La1             4.00 eA-3  
RESPONSE: Residual electron density was checked using difference Fourier maps in Jana2006 program (version 20/02/2023), in which structural refinement was performed. Absolute value of residual maxima and minima did not exceed 1.95 e/A3 . Arising of this error could be due to incorrect checkcif treating of methods of weighting scheme or values of reflection intensities imported from Jana2006.
;
_vrf_PLAT973_I                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo1       3.99 eA-3  
RESPONSE: Residual electron density was checked using difference Fourier maps in Jana2006 program (version 20/02/2023), in which structural refinement was performed. Absolute value of residual maxima and minima did not exceed 1.95 e/A3 . Arising of this error could be due to incorrect checkcif treating of methods of weighting scheme or values of reflection intensities imported from Jana2006.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2386794'
loop_
_audit_author_name
_audit_author_address
'Alexander Antipin'
;Shubnikov Institute of Crystallography
Russia
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2025-01-29 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            'Cl0.652 F0 La4.192 Mo3 Na0.808 O15.288'
_chemical_formula_weight         1156.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a;2bc;3'
_symmetry_Int_Tables_number      222

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 x+1/2,-y+1/2,z+1/2
28 -x+1/2,y+1/2,z+1/2
29 -z+1/2,-x+1/2,-y+1/2
30 -z+1/2,x+1/2,y+1/2
31 z+1/2,x+1/2,-y+1/2
32 z+1/2,-x+1/2,y+1/2
33 -y+1/2,-z+1/2,-x+1/2
34 y+1/2,-z+1/2,x+1/2
35 -y+1/2,z+1/2,x+1/2
36 y+1/2,z+1/2,-x+1/2
37 -y+1/2,-x+1/2,z+1/2
38 y+1/2,x+1/2,z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 y+1/2,-x+1/2,-z+1/2
41 -x+1/2,-z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 x+1/2,z+1/2,y+1/2
44 -x+1/2,z+1/2,-y+1/2
45 -z+1/2,-y+1/2,x+1/2
46 -z+1/2,y+1/2,-x+1/2
47 z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2

_cell_length_a                   11.2895(11)
_cell_length_b                   11.2895(11)
_cell_length_c                   11.2895(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1438.9(2)

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            4

_cell_measurement_reflns_used    45227
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      36.99
_cell_measurement_temperature    600.00(14)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.3382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2029

_exptl_absorpt_coefficient_mu    14.909
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.106
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            lightyellow
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_T_max  0.298
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      600
_diffrn_source                   'Rotating-anode X-ray tube'
_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  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            84325
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         37.2
_diffrn_reflns_theta_full        37.2
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_r_equivalents  0.1101
_diffrn_reflns_av_uneti/neti     0.0064
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_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             613
_reflns_number_gt                494
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_gt          0.1449
_refine_ls_R_factor_all          0.0295
_refine_ls_wR_factor_ref         0.1678
_refine_ls_goodness_of_fit_ref   1.4425
_refine_ls_goodness_of_fit_gt    1.3901
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         613
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0037
_refine_ls_shift/su_mean         0.0013
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       1300(400)
_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
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 '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'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 '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'

_computing_data_collection       
'CrysAlisPro system (CCD 43.99a 64-bit (release 05-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_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 0.24194(6) 0 0 Uani 0.01759(15) 12 1 d . . .
La2 La 0.25 0.25 0.25 Uani 0.0199(2) 8 0.5961 d . . .
Na2 Na 0.25 0.25 0.25 Uani 0.0199(2) 8 0.4039 d . . .
Mo1 Mo 0.25 0 0.5 Uani 0.01821(19) 12 1 d . . .
O1 O 0.1309(2) 0.1309(2) 0.1309(2) Uani 0.0233(4) 16 1 d . . .
O2 O 0.33410(13) 0.42805(16) 0.11189(14) Uani 0.0336(4) 48 0.9407 d . . .
Cl2 Cl 0.33410(13) 0.42805(16) 0.11189(14) Uani 0.0336(4) 48 0.0503 d . . .
Cl3 Cl 0 0 0 Uani 0.049(6) 2 0.0953 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 La 0.0175(3) 0.0176(3) 0.0176(3) 0 0 0
La2 La 0.0199(3) 0.0199(3) 0.0199(3) -0.00287(11) -0.00287(11) -0.00287(11)
Na2 Na 0.0199(3) 0.0199(3) 0.0199(3) -0.00287(11) -0.00287(11) -0.00287(11)
Mo1 Mo 0.0200(4) 0.0173(3) 0.0173(3) 0 0 0
O1 O 0.0233(6) 0.0233(6) 0.0233(6) 0.0027(6) 0.0027(6) 0.0027(6)
O2 O 0.0317(7) 0.0328(7) 0.0363(8) 0.0001(5) -0.0102(6) -0.0008(6)
Cl2 Cl 0.0317(7) 0.0328(7) 0.0363(8) 0.0001(5) -0.0102(6) -0.0008(6)
Cl3 Cl 0.049(11) 0.049(11) 0.049(11) 0 0 0

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 . 5_555 3.8627(8) ?
La1 La1 . 6_555 3.8627(8) ?
La1 La1 . 9_555 3.8627(8) ?
La1 La1 . 10_555 3.8627(8) ?
La1 O1 . . 2.437(3) ?
La1 O1 . 4_555 2.437(3) ?
La1 O1 . 13_555 2.437(3) ?
La1 O1 . 15_555 2.437(3) ?
La1 Cl2 . 29_555 2.6250(17) ?
La1 Cl2 . 30_544 2.6250(17) ?
La1 Cl2 . 45_554 2.6250(17) ?
La1 Cl2 . 46_545 2.6250(17) ?
La1 Cl3 . . 2.7313(8) ?
La2 Na2 . . 0 ?
La2 O1 . . 2.329(3) ?
La2 O1 . 25_555 2.329(3) ?
La2 Cl2 . . 2.7153(17) ?
La2 Cl2 . 5_555 2.7153(17) ?
La2 Cl2 . 9_555 2.7153(17) ?
La2 Cl2 . 25_555 2.7153(17) ?
La2 Cl2 . 29_555 2.7153(17) ?
La2 Cl2 . 33_555 2.7153(17) ?
Na2 O1 . . 2.329(3) ?
Na2 O1 . 25_555 2.329(3) ?
Na2 Cl2 . . 2.7153(17) ?
Na2 Cl2 . 5_555 2.7153(17) ?
Na2 Cl2 . 9_555 2.7153(17) ?
Na2 Cl2 . 25_555 2.7153(17) ?
Na2 Cl2 . 29_555 2.7153(17) ?
Na2 Cl2 . 33_555 2.7153(17) ?
Mo1 O2 . 17_556 1.7768(16) ?
Mo1 O2 . 20_555 1.7768(16) ?
Mo1 O2 . 25_555 1.7768(16) ?
Mo1 O2 . 28_545 1.7768(16) ?
Mo1 Cl2 . 17_556 1.7768(16) ?
Mo1 Cl2 . 20_555 1.7768(16) ?
Mo1 Cl2 . 25_555 1.7768(16) ?
Mo1 Cl2 . 28_545 1.7768(16) ?
O2 Cl2 . . 0 ?

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 La1 5_555 . 6_555 90.000(19) ?
La1 La1 La1 5_555 . 9_555 60.000(10) ?
La1 La1 La1 5_555 . 10_555 60.000(10) ?
La1 La1 O1 5_555 . . 37.58(6) ?
La1 La1 O1 5_555 . 4_555 93.72(7) ?
La1 La1 O1 5_555 . 13_555 37.58(6) ?
La1 La1 O1 5_555 . 15_555 93.72(7) ?
La1 La1 Cl2 5_555 . 29_555 86.56(4) ?
La1 La1 Cl2 5_555 . 30_544 161.63(4) ?
La1 La1 Cl2 5_555 . 45_554 103.05(4) ?
La1 La1 Cl2 5_555 . 46_545 131.55(4) ?
La1 La1 Cl3 5_555 . . 45.000(10) ?
La1 La1 La1 6_555 . 9_555 60.000(10) ?
La1 La1 La1 6_555 . 10_555 60.000(10) ?
La1 La1 O1 6_555 . . 93.72(7) ?
La1 La1 O1 6_555 . 4_555 37.58(6) ?
La1 La1 O1 6_555 . 13_555 93.72(7) ?
La1 La1 O1 6_555 . 15_555 37.58(6) ?
La1 La1 Cl2 6_555 . 29_555 161.63(4) ?
La1 La1 Cl2 6_555 . 30_544 86.56(4) ?
La1 La1 Cl2 6_555 . 45_554 131.55(4) ?
La1 La1 Cl2 6_555 . 46_545 103.05(4) ?
La1 La1 Cl3 6_555 . . 45.000(10) ?
La1 La1 La1 9_555 . 10_555 90.000(19) ?
La1 La1 O1 9_555 . . 37.58(6) ?
La1 La1 O1 9_555 . 4_555 93.72(7) ?
La1 La1 O1 9_555 . 13_555 93.72(7) ?
La1 La1 O1 9_555 . 15_555 37.58(6) ?
La1 La1 Cl2 9_555 . 29_555 103.05(4) ?
La1 La1 Cl2 9_555 . 30_544 131.55(4) ?
La1 La1 Cl2 9_555 . 45_554 161.63(4) ?
La1 La1 Cl2 9_555 . 46_545 86.56(4) ?
La1 La1 Cl3 9_555 . . 45.000(10) ?
La1 La1 O1 10_555 . . 93.72(7) ?
La1 La1 O1 10_555 . 4_555 37.58(6) ?
La1 La1 O1 10_555 . 13_555 37.58(6) ?
La1 La1 O1 10_555 . 15_555 93.72(7) ?
La1 La1 Cl2 10_555 . 29_555 131.55(4) ?
La1 La1 Cl2 10_555 . 30_544 103.05(4) ?
La1 La1 Cl2 10_555 . 45_554 86.56(4) ?
La1 La1 Cl2 10_555 . 46_545 161.63(4) ?
La1 La1 Cl3 10_555 . . 45.000(10) ?
O1 La1 O1 . . 4_555 118.07(9) ?
O1 La1 O1 . . 13_555 74.65(9) ?
O1 La1 O1 . . 15_555 74.65(9) ?
O1 La1 Cl2 . . 29_555 72.73(7) ?
O1 La1 Cl2 . . 30_544 160.68(7) ?
O1 La1 Cl2 . . 45_554 124.64(7) ?
O1 La1 Cl2 . . 46_545 94.50(7) ?
O1 La1 Cl3 . . . 59.04(6) ?
O1 La1 O1 4_555 . 13_555 74.65(9) ?
O1 La1 O1 4_555 . 15_555 74.65(9) ?
O1 La1 Cl2 4_555 . 29_555 160.68(7) ?
O1 La1 Cl2 4_555 . 30_544 72.73(7) ?
O1 La1 Cl2 4_555 . 45_554 94.50(7) ?
O1 La1 Cl2 4_555 . 46_545 124.64(7) ?
O1 La1 Cl3 4_555 . . 59.04(6) ?
O1 La1 O1 13_555 . 15_555 118.07(9) ?
O1 La1 Cl2 13_555 . 29_555 94.50(7) ?
O1 La1 Cl2 13_555 . 30_544 124.64(7) ?
O1 La1 Cl2 13_555 . 45_554 72.73(7) ?
O1 La1 Cl2 13_555 . 46_545 160.68(7) ?
O1 La1 Cl3 13_555 . . 59.04(6) ?
O1 La1 Cl2 15_555 . 29_555 124.64(7) ?
O1 La1 Cl2 15_555 . 30_544 94.50(7) ?
O1 La1 Cl2 15_555 . 45_554 160.68(7) ?
O1 La1 Cl2 15_555 . 46_545 72.73(7) ?
O1 La1 Cl3 15_555 . . 59.04(6) ?
Cl2 La1 Cl2 29_555 . 30_544 102.10(5) ?
Cl2 La1 Cl2 29_555 . 45_554 66.72(5) ?
Cl2 La1 Cl2 29_555 . 46_545 66.72(5) ?
Cl2 La1 Cl3 29_555 . . 128.95(4) ?
Cl2 La1 Cl2 30_544 . 45_554 66.72(5) ?
Cl2 La1 Cl2 30_544 . 46_545 66.72(5) ?
Cl2 La1 Cl3 30_544 . . 128.95(4) ?
Cl2 La1 Cl2 45_554 . 46_545 102.10(5) ?
Cl2 La1 Cl3 45_554 . . 128.95(4) ?
Cl2 La1 Cl3 46_545 . . 128.95(4) ?
Na2 La2 O1 . . . 0 ?
Na2 La2 O1 . . 25_555 0 ?
Na2 La2 Cl2 . . . 0 ?
Na2 La2 Cl2 . . 5_555 0 ?
Na2 La2 Cl2 . . 9_555 0 ?
Na2 La2 Cl2 . . 25_555 0 ?
Na2 La2 Cl2 . . 29_555 0 ?
Na2 La2 Cl2 . . 33_555 0 ?
O1 La2 O1 . . 25_555 180 ?
O1 La2 Cl2 . . . 107.32(7) ?
O1 La2 Cl2 . . 5_555 107.32(7) ?
O1 La2 Cl2 . . 9_555 107.32(7) ?
O1 La2 Cl2 . . 25_555 72.68(7) ?
O1 La2 Cl2 . . 29_555 72.68(7) ?
O1 La2 Cl2 . . 33_555 72.68(7) ?
O1 La2 Cl2 25_555 . . 72.68(7) ?
O1 La2 Cl2 25_555 . 5_555 72.68(7) ?
O1 La2 Cl2 25_555 . 9_555 72.68(7) ?
O1 La2 Cl2 25_555 . 25_555 107.32(7) ?
O1 La2 Cl2 25_555 . 29_555 107.32(7) ?
O1 La2 Cl2 25_555 . 33_555 107.32(7) ?
Cl2 La2 Cl2 . . 5_555 111.53(5) ?
Cl2 La2 Cl2 . . 9_555 111.53(5) ?
Cl2 La2 Cl2 . . 25_555 180 ?
Cl2 La2 Cl2 . . 29_555 68.47(5) ?
Cl2 La2 Cl2 . . 33_555 68.47(5) ?
Cl2 La2 Cl2 5_555 . 9_555 111.53(5) ?
Cl2 La2 Cl2 5_555 . 25_555 68.47(5) ?
Cl2 La2 Cl2 5_555 . 29_555 180 ?
Cl2 La2 Cl2 5_555 . 33_555 68.47(5) ?
Cl2 La2 Cl2 9_555 . 25_555 68.47(5) ?
Cl2 La2 Cl2 9_555 . 29_555 68.47(5) ?
Cl2 La2 Cl2 9_555 . 33_555 180 ?
Cl2 La2 Cl2 25_555 . 29_555 111.53(5) ?
Cl2 La2 Cl2 25_555 . 33_555 111.53(5) ?
Cl2 La2 Cl2 29_555 . 33_555 111.53(5) ?
La2 Na2 O1 . . . 0 ?
La2 Na2 O1 . . 25_555 0 ?
La2 Na2 Cl2 . . . 0 ?
La2 Na2 Cl2 . . 5_555 0 ?
La2 Na2 Cl2 . . 9_555 0 ?
La2 Na2 Cl2 . . 25_555 0 ?
La2 Na2 Cl2 . . 29_555 0 ?
La2 Na2 Cl2 . . 33_555 0 ?
O1 Na2 O1 . . 25_555 180 ?
O1 Na2 Cl2 . . . 107.32(7) ?
O1 Na2 Cl2 . . 5_555 107.32(7) ?
O1 Na2 Cl2 . . 9_555 107.32(7) ?
O1 Na2 Cl2 . . 25_555 72.68(7) ?
O1 Na2 Cl2 . . 29_555 72.68(7) ?
O1 Na2 Cl2 . . 33_555 72.68(7) ?
O1 Na2 Cl2 25_555 . . 72.68(7) ?
O1 Na2 Cl2 25_555 . 5_555 72.68(7) ?
O1 Na2 Cl2 25_555 . 9_555 72.68(7) ?
O1 Na2 Cl2 25_555 . 25_555 107.32(7) ?
O1 Na2 Cl2 25_555 . 29_555 107.32(7) ?
O1 Na2 Cl2 25_555 . 33_555 107.32(7) ?
Cl2 Na2 Cl2 . . 5_555 111.53(5) ?
Cl2 Na2 Cl2 . . 9_555 111.53(5) ?
Cl2 Na2 Cl2 . . 25_555 180 ?
Cl2 Na2 Cl2 . . 29_555 68.47(5) ?
Cl2 Na2 Cl2 . . 33_555 68.47(5) ?
Cl2 Na2 Cl2 5_555 . 9_555 111.53(5) ?
Cl2 Na2 Cl2 5_555 . 25_555 68.47(5) ?
Cl2 Na2 Cl2 5_555 . 29_555 180 ?
Cl2 Na2 Cl2 5_555 . 33_555 68.47(5) ?
Cl2 Na2 Cl2 9_555 . 25_555 68.47(5) ?
Cl2 Na2 Cl2 9_555 . 29_555 68.47(5) ?
Cl2 Na2 Cl2 9_555 . 33_555 180 ?
Cl2 Na2 Cl2 25_555 . 29_555 111.53(5) ?
Cl2 Na2 Cl2 25_555 . 33_555 111.53(5) ?
Cl2 Na2 Cl2 29_555 . 33_555 111.53(5) ?
O2 Mo1 O2 17_556 . 20_555 115.40(7) ?
O2 Mo1 O2 17_556 . 25_555 106.59(8) ?
O2 Mo1 O2 17_556 . 28_545 106.59(8) ?
O2 Mo1 Cl2 17_556 . 17_556 0 ?
O2 Mo1 Cl2 17_556 . 20_555 115.40(7) ?
O2 Mo1 Cl2 17_556 . 25_555 106.59(8) ?
O2 Mo1 Cl2 17_556 . 28_545 106.59(8) ?
O2 Mo1 O2 20_555 . 25_555 106.59(8) ?
O2 Mo1 O2 20_555 . 28_545 106.59(8) ?
O2 Mo1 Cl2 20_555 . 17_556 115.40(7) ?
O2 Mo1 Cl2 20_555 . 20_555 0 ?
O2 Mo1 Cl2 20_555 . 25_555 106.59(8) ?
O2 Mo1 Cl2 20_555 . 28_545 106.59(8) ?
O2 Mo1 O2 25_555 . 28_545 115.40(7) ?
O2 Mo1 Cl2 25_555 . 17_556 106.59(8) ?
O2 Mo1 Cl2 25_555 . 20_555 106.59(8) ?
O2 Mo1 Cl2 25_555 . 25_555 0 ?
O2 Mo1 Cl2 25_555 . 28_545 115.40(7) ?
O2 Mo1 Cl2 28_545 . 17_556 106.59(8) ?
O2 Mo1 Cl2 28_545 . 20_555 106.59(8) ?
O2 Mo1 Cl2 28_545 . 25_555 115.40(7) ?
O2 Mo1 Cl2 28_545 . 28_545 0 ?
Cl2 Mo1 Cl2 17_556 . 20_555 115.40(7) ?
Cl2 Mo1 Cl2 17_556 . 25_555 106.59(8) ?
Cl2 Mo1 Cl2 17_556 . 28_545 106.59(8) ?
Cl2 Mo1 Cl2 20_555 . 25_555 106.59(8) ?
Cl2 Mo1 Cl2 20_555 . 28_545 106.59(8) ?
Cl2 Mo1 Cl2 25_555 . 28_545 115.40(7) ?
La1 O1 La1 . . 5_555 104.85(10) ?
La1 O1 La1 . . 9_555 104.85(10) ?
La1 O1 La2 . . . 113.77(11) ?
La1 O1 Na2 . . . 113.77(11) ?
La1 O1 La1 5_555 . 9_555 104.85(10) ?
La1 O1 La2 5_555 . . 113.77(11) ?
La1 O1 Na2 5_555 . . 113.77(11) ?
La1 O1 La2 9_555 . . 113.77(11) ?
La1 O1 Na2 9_555 . . 113.77(11) ?
La2 O1 Na2 . . . 0 ?
Mo1 O2 Cl2 17_555 . . 0 ?
La1 Cl2 La2 33_555 . . 96.75(5) ?
La1 Cl2 Na2 33_555 . . 96.75(5) ?
La1 Cl2 Mo1 33_555 . 17_555 133.37(9) ?
La1 Cl2 O2 33_555 . . 0 ?
La2 Cl2 Na2 . . . 0 ?
La2 Cl2 Mo1 . . 17_555 124.04(7) ?
La2 Cl2 O2 . . . 0 ?
Na2 Cl2 Mo1 . . 17_555 124.04(7) ?
Na2 Cl2 O2 . . . 0 ?
Mo1 Cl2 O2 17_555 . . 0 ?
La1 Cl3 La1 . . 2_555 180 ?
La1 Cl3 La1 . . 5_555 90 ?
La1 Cl3 La1 . . 6_555 90 ?
La1 Cl3 La1 . . 9_555 90 ?
La1 Cl3 La1 . . 10_555 90 ?
La1 Cl3 La1 2_555 . 5_555 90 ?
La1 Cl3 La1 2_555 . 6_555 90 ?
La1 Cl3 La1 2_555 . 9_555 90 ?
La1 Cl3 La1 2_555 . 10_555 90 ?
La1 Cl3 La1 5_555 . 6_555 180 ?
La1 Cl3 La1 5_555 . 9_555 90 ?
La1 Cl3 La1 5_555 . 10_555 90 ?
La1 Cl3 La1 6_555 . 9_555 90 ?
La1 Cl3 La1 6_555 . 10_555 90 ?
La1 Cl3 La1 9_555 . 10_555 180 ?

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
? ? ? ? ? ? ? ? ? ? ?
# start Validation Reply Form
_vrf_PLAT974_I                   
;
PROBLEM: Check Calcd Negative Resid. Density on       La1      -3.34 eA-3  
RESPONSE: Residual electron density was checked using difference Fourier maps in Jana2006 program (version 20/02/2023), in which structural refinement was performed. Absolute value of residual maxima and minima did not exceed 0.80 e/A3 . Arising of this error could be due to incorrect checkcif treating of methods of weighting scheme or values of reflection intensities imported from Jana2006.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2386793'
loop_
_audit_author_name
_audit_author_address
'Alexander Antipin'
;Shubnikov Institute of Crystallography
Russia
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2025-01-29 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            'Cl0.675 F0 La4.192 Mo3 Na0.808 O15.372'
_chemical_formula_weight         1158.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a;2bc;3'
_symmetry_Int_Tables_number      222

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 x+1/2,-y+1/2,z+1/2
28 -x+1/2,y+1/2,z+1/2
29 -z+1/2,-x+1/2,-y+1/2
30 -z+1/2,x+1/2,y+1/2
31 z+1/2,x+1/2,-y+1/2
32 z+1/2,-x+1/2,y+1/2
33 -y+1/2,-z+1/2,-x+1/2
34 y+1/2,-z+1/2,x+1/2
35 -y+1/2,z+1/2,x+1/2
36 y+1/2,z+1/2,-x+1/2
37 -y+1/2,-x+1/2,z+1/2
38 y+1/2,x+1/2,z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 y+1/2,-x+1/2,-z+1/2
41 -x+1/2,-z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 x+1/2,z+1/2,y+1/2
44 -x+1/2,z+1/2,-y+1/2
45 -z+1/2,-y+1/2,x+1/2
46 -z+1/2,y+1/2,-x+1/2
47 z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2

_cell_length_a                   11.2496(11)
_cell_length_b                   11.2496(11)
_cell_length_c                   11.2496(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1423.7(2)

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            4

_cell_measurement_reflns_used    48991
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      37.07
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.4053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2033

_exptl_absorpt_coefficient_mu    15.073
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.091
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            lightyellow
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_t_min  0.199
_exptl_absorpt_correction_t_max  0.338
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                   'Rotating-anode X-ray tube'
_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  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            82850
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         37.18
_diffrn_reflns_theta_full        37.18
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_r_equivalents  0.107
_diffrn_reflns_av_uneti/neti     0.0059
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_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             606
_reflns_number_gt                544
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_gt          0.1704
_refine_ls_R_factor_all          0.0295
_refine_ls_wR_factor_ref         0.1779
_refine_ls_goodness_of_fit_ref   1.5971
_refine_ls_goodness_of_fit_gt    1.6159
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         606
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0106
_refine_ls_shift/su_mean         0.0026
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       1400(400)
_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
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 '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'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 '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'

_computing_data_collection       
'CrysAlisPro system (CCD 43.99a 64-bit (release 05-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_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 0.24211(6) 0 0 Uani 0.01117(16) 12 1 d . . .
La2 La 0.25 0.25 0.25 Uani 0.01106(19) 8 0.5961 d . . .
Na2 Na 0.25 0.25 0.25 Uani 0.01106(19) 8 0.4039 d . . .
Mo1 Mo 0.25 0 0.5 Uani 0.0106(2) 12 1 d . . .
O1 O 0.1312(2) 0.1312(2) 0.1312(2) Uani 0.0157(3) 16 1 d . . .
O2 O 0.33473(11) 0.42682(13) 0.11185(12) Uani 0.0212(3) 48 0.9477 d . . .
Cl2 Cl 0.33473(11) 0.42682(13) 0.11185(12) Uani 0.0212(3) 48 0.0523 d . . .
Cl3 Cl 0 0 0 Uani 0.038(5) 2 0.0948 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 La 0.0114(3) 0.0110(3) 0.0110(3) 0 0 0
La2 La 0.0111(3) 0.0111(3) 0.0111(3) -0.00141(10) -0.00141(10) -0.00141(10)
Na2 Na 0.0111(3) 0.0111(3) 0.0111(3) -0.00141(10) -0.00141(10) -0.00141(10)
Mo1 Mo 0.0114(3) 0.0103(3) 0.0103(3) 0 0 0
O1 O 0.0157(6) 0.0157(6) 0.0157(6) 0.0046(5) 0.0046(5) 0.0046(5)
O2 O 0.0196(6) 0.0204(6) 0.0237(6) 0.0005(5) -0.0066(4) -0.0030(4)
Cl2 Cl 0.0196(6) 0.0204(6) 0.0237(6) 0.0005(5) -0.0066(4) -0.0030(4)
Cl3 Cl 0.038(9) 0.038(9) 0.038(9) 0 0 0

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 . 5_555 3.8518(8) ?
La1 La1 . 6_555 3.8518(8) ?
La1 La1 . 9_555 3.8518(8) ?
La1 La1 . 10_555 3.8518(8) ?
La1 Na2 . . 3.9783(6) ?
La1 Na2 . 4_555 3.9783(6) ?
La1 Na2 . 13_555 3.9783(6) ?
La1 Na2 . 15_555 3.9783(6) ?
La1 O1 . . 2.432(3) ?
La1 O1 . 4_555 2.432(3) ?
La1 O1 . 13_555 2.432(3) ?
La1 O1 . 15_555 2.432(3) ?
La1 Cl2 . 29_555 2.6141(14) ?
La1 Cl2 . 30_544 2.6141(14) ?
La1 Cl2 . 45_554 2.6141(14) ?
La1 Cl2 . 46_545 2.6141(14) ?
La1 Cl3 . . 2.7236(8) ?
La2 Na2 . . 0 ?
La2 O1 . . 2.314(3) ?
La2 O1 . 25_555 2.314(3) ?
La2 Cl2 . . 2.6983(15) ?
La2 Cl2 . 5_555 2.6983(15) ?
La2 Cl2 . 9_555 2.6983(15) ?
La2 Cl2 . 25_555 2.6983(15) ?
La2 Cl2 . 29_555 2.6983(15) ?
La2 Cl2 . 33_555 2.6983(15) ?
Na2 O1 . . 2.314(3) ?
Na2 O1 . 25_555 2.314(3) ?
Na2 Cl2 . . 2.6983(15) ?
Na2 Cl2 . 5_555 2.6983(15) ?
Na2 Cl2 . 9_555 2.6983(15) ?
Na2 Cl2 . 25_555 2.6983(15) ?
Na2 Cl2 . 29_555 2.6983(15) ?
Na2 Cl2 . 33_555 2.6983(15) ?
Mo1 O2 . 17_556 1.7803(14) ?
Mo1 O2 . 20_555 1.7803(14) ?
Mo1 O2 . 25_555 1.7803(14) ?
Mo1 O2 . 28_545 1.7803(14) ?
Mo1 Cl2 . 17_556 1.7803(14) ?
Mo1 Cl2 . 20_555 1.7803(14) ?
Mo1 Cl2 . 25_555 1.7803(14) ?
Mo1 Cl2 . 28_545 1.7803(14) ?
O2 Cl2 . . 0 ?

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 La1 5_555 . 6_555 90.000(18) ?
La1 La1 La1 5_555 . 9_555 60.000(10) ?
La1 La1 La1 5_555 . 10_555 60.000(10) ?
La1 La1 Na2 5_555 . . 61.047(7) ?
La1 La1 Na2 5_555 . 4_555 121.041(12) ?
La1 La1 Na2 5_555 . 13_555 61.047(7) ?
La1 La1 Na2 5_555 . 15_555 121.041(12) ?
La1 La1 O1 5_555 . . 37.64(6) ?
La1 La1 O1 5_555 . 4_555 93.82(6) ?
La1 La1 O1 5_555 . 13_555 37.64(6) ?
La1 La1 O1 5_555 . 15_555 93.82(6) ?
La1 La1 Cl2 5_555 . 29_555 86.65(3) ?
La1 La1 Cl2 5_555 . 30_544 161.32(3) ?
La1 La1 Cl2 5_555 . 45_554 102.81(3) ?
La1 La1 Cl2 5_555 . 46_545 131.84(3) ?
La1 La1 Cl3 5_555 . . 45.000(10) ?
La1 La1 La1 6_555 . 9_555 60.000(10) ?
La1 La1 La1 6_555 . 10_555 60.000(10) ?
La1 La1 Na2 6_555 . . 121.041(12) ?
La1 La1 Na2 6_555 . 4_555 61.047(7) ?
La1 La1 Na2 6_555 . 13_555 121.041(12) ?
La1 La1 Na2 6_555 . 15_555 61.047(7) ?
La1 La1 O1 6_555 . . 93.82(6) ?
La1 La1 O1 6_555 . 4_555 37.64(6) ?
La1 La1 O1 6_555 . 13_555 93.82(6) ?
La1 La1 O1 6_555 . 15_555 37.64(6) ?
La1 La1 Cl2 6_555 . 29_555 161.32(3) ?
La1 La1 Cl2 6_555 . 30_544 86.65(3) ?
La1 La1 Cl2 6_555 . 45_554 131.84(3) ?
La1 La1 Cl2 6_555 . 46_545 102.81(3) ?
La1 La1 Cl3 6_555 . . 45.000(10) ?
La1 La1 La1 9_555 . 10_555 90.000(18) ?
La1 La1 Na2 9_555 . . 61.047(7) ?
La1 La1 Na2 9_555 . 4_555 121.041(12) ?
La1 La1 Na2 9_555 . 13_555 121.041(12) ?
La1 La1 Na2 9_555 . 15_555 61.047(7) ?
La1 La1 O1 9_555 . . 37.64(6) ?
La1 La1 O1 9_555 . 4_555 93.82(6) ?
La1 La1 O1 9_555 . 13_555 93.82(6) ?
La1 La1 O1 9_555 . 15_555 37.64(6) ?
La1 La1 Cl2 9_555 . 29_555 102.81(3) ?
La1 La1 Cl2 9_555 . 30_544 131.84(3) ?
La1 La1 Cl2 9_555 . 45_554 161.32(3) ?
La1 La1 Cl2 9_555 . 46_545 86.65(3) ?
La1 La1 Cl3 9_555 . . 45.000(10) ?
La1 La1 Na2 10_555 . . 121.041(12) ?
La1 La1 Na2 10_555 . 4_555 61.047(7) ?
La1 La1 Na2 10_555 . 13_555 61.047(7) ?
La1 La1 Na2 10_555 . 15_555 121.041(12) ?
La1 La1 O1 10_555 . . 93.82(6) ?
La1 La1 O1 10_555 . 4_555 37.64(6) ?
La1 La1 O1 10_555 . 13_555 37.64(6) ?
La1 La1 O1 10_555 . 15_555 93.82(6) ?
La1 La1 Cl2 10_555 . 29_555 131.84(3) ?
La1 La1 Cl2 10_555 . 30_544 102.81(3) ?
La1 La1 Cl2 10_555 . 45_554 86.65(3) ?
La1 La1 Cl2 10_555 . 46_545 161.32(3) ?
La1 La1 Cl3 10_555 . . 45.000(10) ?
Na2 La1 Na2 . . 4_555 177.443(18) ?
Na2 La1 Na2 . . 13_555 89.971(8) ?
Na2 La1 Na2 . . 15_555 89.971(8) ?
Na2 La1 O1 . . . 32.14(6) ?
Na2 La1 O1 . . 4_555 150.42(7) ?
Na2 La1 O1 . . 13_555 90.66(6) ?
Na2 La1 O1 . . 15_555 90.66(6) ?
Na2 La1 Cl2 . . 29_555 42.32(3) ?
Na2 La1 Cl2 . . 30_544 135.35(4) ?
Na2 La1 Cl2 . . 45_554 105.43(3) ?
Na2 La1 Cl2 . . 46_545 72.89(3) ?
Na2 La1 Cl3 . . . 91.279(9) ?
Na2 La1 Na2 4_555 . 13_555 89.971(8) ?
Na2 La1 Na2 4_555 . 15_555 89.971(8) ?
Na2 La1 O1 4_555 . . 150.42(7) ?
Na2 La1 O1 4_555 . 4_555 32.14(6) ?
Na2 La1 O1 4_555 . 13_555 90.66(6) ?
Na2 La1 O1 4_555 . 15_555 90.66(6) ?
Na2 La1 Cl2 4_555 . 29_555 135.35(4) ?
Na2 La1 Cl2 4_555 . 30_544 42.32(3) ?
Na2 La1 Cl2 4_555 . 45_554 72.89(3) ?
Na2 La1 Cl2 4_555 . 46_545 105.43(3) ?
Na2 La1 Cl3 4_555 . . 91.279(9) ?
Na2 La1 Na2 13_555 . 15_555 177.443(18) ?
Na2 La1 O1 13_555 . . 90.66(6) ?
Na2 La1 O1 13_555 . 4_555 90.66(6) ?
Na2 La1 O1 13_555 . 13_555 32.14(6) ?
Na2 La1 O1 13_555 . 15_555 150.42(7) ?
Na2 La1 Cl2 13_555 . 29_555 72.89(3) ?
Na2 La1 Cl2 13_555 . 30_544 105.43(3) ?
Na2 La1 Cl2 13_555 . 45_554 42.32(3) ?
Na2 La1 Cl2 13_555 . 46_545 135.35(4) ?
Na2 La1 Cl3 13_555 . . 91.279(9) ?
Na2 La1 O1 15_555 . . 90.66(6) ?
Na2 La1 O1 15_555 . 4_555 90.66(6) ?
Na2 La1 O1 15_555 . 13_555 150.42(7) ?
Na2 La1 O1 15_555 . 15_555 32.14(6) ?
Na2 La1 Cl2 15_555 . 29_555 105.43(3) ?
Na2 La1 Cl2 15_555 . 30_544 72.89(3) ?
Na2 La1 Cl2 15_555 . 45_554 135.35(4) ?
Na2 La1 Cl2 15_555 . 46_545 42.32(3) ?
Na2 La1 Cl3 15_555 . . 91.279(9) ?
O1 La1 O1 . . 4_555 118.29(9) ?
O1 La1 O1 . . 13_555 74.75(9) ?
O1 La1 O1 . . 15_555 74.75(9) ?
O1 La1 Cl2 . . 29_555 72.51(7) ?
O1 La1 Cl2 . . 30_544 160.95(7) ?
O1 La1 Cl2 . . 45_554 124.26(7) ?
O1 La1 Cl2 . . 46_545 94.69(7) ?
O1 La1 Cl3 . . . 59.14(6) ?
O1 La1 O1 4_555 . 13_555 74.75(9) ?
O1 La1 O1 4_555 . 15_555 74.75(9) ?
O1 La1 Cl2 4_555 . 29_555 160.95(7) ?
O1 La1 Cl2 4_555 . 30_544 72.51(7) ?
O1 La1 Cl2 4_555 . 45_554 94.69(7) ?
O1 La1 Cl2 4_555 . 46_545 124.26(7) ?
O1 La1 Cl3 4_555 . . 59.14(6) ?
O1 La1 O1 13_555 . 15_555 118.29(9) ?
O1 La1 Cl2 13_555 . 29_555 94.69(7) ?
O1 La1 Cl2 13_555 . 30_544 124.26(7) ?
O1 La1 Cl2 13_555 . 45_554 72.51(7) ?
O1 La1 Cl2 13_555 . 46_545 160.95(7) ?
O1 La1 Cl3 13_555 . . 59.14(6) ?
O1 La1 Cl2 15_555 . 29_555 124.26(7) ?
O1 La1 Cl2 15_555 . 30_544 94.69(7) ?
O1 La1 Cl2 15_555 . 45_554 160.95(7) ?
O1 La1 Cl2 15_555 . 46_545 72.51(7) ?
O1 La1 Cl3 15_555 . . 59.14(6) ?
Cl2 La1 Cl2 29_555 . 30_544 102.12(5) ?
Cl2 La1 Cl2 29_555 . 45_554 66.73(5) ?
Cl2 La1 Cl2 29_555 . 46_545 66.73(5) ?
Cl2 La1 Cl3 29_555 . . 128.94(3) ?
Cl2 La1 Cl2 30_544 . 45_554 66.73(5) ?
Cl2 La1 Cl2 30_544 . 46_545 66.73(5) ?
Cl2 La1 Cl3 30_544 . . 128.94(3) ?
Cl2 La1 Cl2 45_554 . 46_545 102.12(5) ?
Cl2 La1 Cl3 45_554 . . 128.94(3) ?
Cl2 La1 Cl3 46_545 . . 128.94(3) ?
Na2 La2 O1 . . . 0 ?
Na2 La2 O1 . . 25_555 0 ?
Na2 La2 Cl2 . . . 0 ?
Na2 La2 Cl2 . . 5_555 0 ?
Na2 La2 Cl2 . . 9_555 0 ?
Na2 La2 Cl2 . . 25_555 0 ?
Na2 La2 Cl2 . . 29_555 0 ?
Na2 La2 Cl2 . . 33_555 0 ?
O1 La2 O1 . . 25_555 180 ?
O1 La2 Cl2 . . . 107.28(7) ?
O1 La2 Cl2 . . 5_555 107.28(7) ?
O1 La2 Cl2 . . 9_555 107.28(7) ?
O1 La2 Cl2 . . 25_555 72.72(7) ?
O1 La2 Cl2 . . 29_555 72.72(7) ?
O1 La2 Cl2 . . 33_555 72.72(7) ?
O1 La2 Cl2 25_555 . . 72.72(7) ?
O1 La2 Cl2 25_555 . 5_555 72.72(7) ?
O1 La2 Cl2 25_555 . 9_555 72.72(7) ?
O1 La2 Cl2 25_555 . 25_555 107.28(7) ?
O1 La2 Cl2 25_555 . 29_555 107.28(7) ?
O1 La2 Cl2 25_555 . 33_555 107.28(7) ?
Cl2 La2 Cl2 . . 5_555 111.57(4) ?
Cl2 La2 Cl2 . . 9_555 111.57(4) ?
Cl2 La2 Cl2 . . 25_555 180 ?
Cl2 La2 Cl2 . . 29_555 68.43(4) ?
Cl2 La2 Cl2 . . 33_555 68.43(4) ?
Cl2 La2 Cl2 5_555 . 9_555 111.57(4) ?
Cl2 La2 Cl2 5_555 . 25_555 68.43(4) ?
Cl2 La2 Cl2 5_555 . 29_555 180 ?
Cl2 La2 Cl2 5_555 . 33_555 68.43(4) ?
Cl2 La2 Cl2 9_555 . 25_555 68.43(4) ?
Cl2 La2 Cl2 9_555 . 29_555 68.43(4) ?
Cl2 La2 Cl2 9_555 . 33_555 180 ?
Cl2 La2 Cl2 25_555 . 29_555 111.57(4) ?
Cl2 La2 Cl2 25_555 . 33_555 111.57(4) ?
Cl2 La2 Cl2 29_555 . 33_555 111.57(4) ?
La1 Na2 La1 . . 5_555 57.906(11) ?
La1 Na2 La1 . . 9_555 57.906(11) ?
La1 Na2 La1 . . 25_555 180 ?
La1 Na2 La1 . . 29_555 122.094(11) ?
La1 Na2 La1 . . 33_555 122.094(11) ?
La1 Na2 La2 . . . 0 ?
La1 Na2 O1 . . . 33.99(7) ?
La1 Na2 O1 . . 25_555 146.01(7) ?
La1 Na2 Cl2 . . . 97.00(3) ?
La1 Na2 Cl2 . . 5_555 139.29(3) ?
La1 Na2 Cl2 . . 9_555 81.90(3) ?
La1 Na2 Cl2 . . 25_555 83.00(3) ?
La1 Na2 Cl2 . . 29_555 40.71(3) ?
La1 Na2 Cl2 . . 33_555 98.10(3) ?
La1 Na2 La1 5_555 . 9_555 57.906(11) ?
La1 Na2 La1 5_555 . 25_555 122.094(11) ?
La1 Na2 La1 5_555 . 29_555 180 ?
La1 Na2 La1 5_555 . 33_555 122.094(11) ?
La1 Na2 La2 5_555 . . 0 ?
La1 Na2 O1 5_555 . . 33.99(7) ?
La1 Na2 O1 5_555 . 25_555 146.01(7) ?
La1 Na2 Cl2 5_555 . . 81.90(3) ?
La1 Na2 Cl2 5_555 . 5_555 97.00(3) ?
La1 Na2 Cl2 5_555 . 9_555 139.29(3) ?
La1 Na2 Cl2 5_555 . 25_555 98.10(3) ?
La1 Na2 Cl2 5_555 . 29_555 83.00(3) ?
La1 Na2 Cl2 5_555 . 33_555 40.71(3) ?
La1 Na2 La1 9_555 . 25_555 122.094(11) ?
La1 Na2 La1 9_555 . 29_555 122.094(11) ?
La1 Na2 La1 9_555 . 33_555 180 ?
La1 Na2 La2 9_555 . . 0 ?
La1 Na2 O1 9_555 . . 33.99(7) ?
La1 Na2 O1 9_555 . 25_555 146.01(7) ?
La1 Na2 Cl2 9_555 . . 139.29(3) ?
La1 Na2 Cl2 9_555 . 5_555 81.90(3) ?
La1 Na2 Cl2 9_555 . 9_555 97.00(3) ?
La1 Na2 Cl2 9_555 . 25_555 40.71(3) ?
La1 Na2 Cl2 9_555 . 29_555 98.10(3) ?
La1 Na2 Cl2 9_555 . 33_555 83.00(3) ?
La1 Na2 La1 25_555 . 29_555 57.906(11) ?
La1 Na2 La1 25_555 . 33_555 57.906(11) ?
La1 Na2 La2 25_555 . . 0 ?
La1 Na2 O1 25_555 . . 146.01(7) ?
La1 Na2 O1 25_555 . 25_555 33.99(7) ?
La1 Na2 Cl2 25_555 . . 83.00(3) ?
La1 Na2 Cl2 25_555 . 5_555 40.71(3) ?
La1 Na2 Cl2 25_555 . 9_555 98.10(3) ?
La1 Na2 Cl2 25_555 . 25_555 97.00(3) ?
La1 Na2 Cl2 25_555 . 29_555 139.29(3) ?
La1 Na2 Cl2 25_555 . 33_555 81.90(3) ?
La1 Na2 La1 29_555 . 33_555 57.906(11) ?
La1 Na2 La2 29_555 . . 0 ?
La1 Na2 O1 29_555 . . 146.01(7) ?
La1 Na2 O1 29_555 . 25_555 33.99(7) ?
La1 Na2 Cl2 29_555 . . 98.10(3) ?
La1 Na2 Cl2 29_555 . 5_555 83.00(3) ?
La1 Na2 Cl2 29_555 . 9_555 40.71(3) ?
La1 Na2 Cl2 29_555 . 25_555 81.90(3) ?
La1 Na2 Cl2 29_555 . 29_555 97.00(3) ?
La1 Na2 Cl2 29_555 . 33_555 139.29(3) ?
La1 Na2 La2 33_555 . . 0 ?
La1 Na2 O1 33_555 . . 146.01(7) ?
La1 Na2 O1 33_555 . 25_555 33.99(7) ?
La1 Na2 Cl2 33_555 . . 40.71(3) ?
La1 Na2 Cl2 33_555 . 5_555 98.10(3) ?
La1 Na2 Cl2 33_555 . 9_555 83.00(3) ?
La1 Na2 Cl2 33_555 . 25_555 139.29(3) ?
La1 Na2 Cl2 33_555 . 29_555 81.90(3) ?
La1 Na2 Cl2 33_555 . 33_555 97.00(3) ?
La2 Na2 O1 . . . 0 ?
La2 Na2 O1 . . 25_555 0 ?
La2 Na2 Cl2 . . . 0 ?
La2 Na2 Cl2 . . 5_555 0 ?
La2 Na2 Cl2 . . 9_555 0 ?
La2 Na2 Cl2 . . 25_555 0 ?
La2 Na2 Cl2 . . 29_555 0 ?
La2 Na2 Cl2 . . 33_555 0 ?
O1 Na2 O1 . . 25_555 180 ?
O1 Na2 Cl2 . . . 107.28(7) ?
O1 Na2 Cl2 . . 5_555 107.28(7) ?
O1 Na2 Cl2 . . 9_555 107.28(7) ?
O1 Na2 Cl2 . . 25_555 72.72(7) ?
O1 Na2 Cl2 . . 29_555 72.72(7) ?
O1 Na2 Cl2 . . 33_555 72.72(7) ?
O1 Na2 Cl2 25_555 . . 72.72(7) ?
O1 Na2 Cl2 25_555 . 5_555 72.72(7) ?
O1 Na2 Cl2 25_555 . 9_555 72.72(7) ?
O1 Na2 Cl2 25_555 . 25_555 107.28(7) ?
O1 Na2 Cl2 25_555 . 29_555 107.28(7) ?
O1 Na2 Cl2 25_555 . 33_555 107.28(7) ?
Cl2 Na2 Cl2 . . 5_555 111.57(4) ?
Cl2 Na2 Cl2 . . 9_555 111.57(4) ?
Cl2 Na2 Cl2 . . 25_555 180 ?
Cl2 Na2 Cl2 . . 29_555 68.43(4) ?
Cl2 Na2 Cl2 . . 33_555 68.43(4) ?
Cl2 Na2 Cl2 5_555 . 9_555 111.57(4) ?
Cl2 Na2 Cl2 5_555 . 25_555 68.43(4) ?
Cl2 Na2 Cl2 5_555 . 29_555 180 ?
Cl2 Na2 Cl2 5_555 . 33_555 68.43(4) ?
Cl2 Na2 Cl2 9_555 . 25_555 68.43(4) ?
Cl2 Na2 Cl2 9_555 . 29_555 68.43(4) ?
Cl2 Na2 Cl2 9_555 . 33_555 180 ?
Cl2 Na2 Cl2 25_555 . 29_555 111.57(4) ?
Cl2 Na2 Cl2 25_555 . 33_555 111.57(4) ?
Cl2 Na2 Cl2 29_555 . 33_555 111.57(4) ?
O2 Mo1 O2 17_556 . 20_555 115.26(6) ?
O2 Mo1 O2 17_556 . 25_555 106.66(6) ?
O2 Mo1 O2 17_556 . 28_545 106.66(6) ?
O2 Mo1 Cl2 17_556 . 17_556 0 ?
O2 Mo1 Cl2 17_556 . 20_555 115.26(6) ?
O2 Mo1 Cl2 17_556 . 25_555 106.66(6) ?
O2 Mo1 Cl2 17_556 . 28_545 106.66(6) ?
O2 Mo1 O2 20_555 . 25_555 106.66(6) ?
O2 Mo1 O2 20_555 . 28_545 106.66(6) ?
O2 Mo1 Cl2 20_555 . 17_556 115.26(6) ?
O2 Mo1 Cl2 20_555 . 20_555 0 ?
O2 Mo1 Cl2 20_555 . 25_555 106.66(6) ?
O2 Mo1 Cl2 20_555 . 28_545 106.66(6) ?
O2 Mo1 O2 25_555 . 28_545 115.26(6) ?
O2 Mo1 Cl2 25_555 . 17_556 106.66(6) ?
O2 Mo1 Cl2 25_555 . 20_555 106.66(6) ?
O2 Mo1 Cl2 25_555 . 25_555 0 ?
O2 Mo1 Cl2 25_555 . 28_545 115.26(6) ?
O2 Mo1 Cl2 28_545 . 17_556 106.66(6) ?
O2 Mo1 Cl2 28_545 . 20_555 106.66(6) ?
O2 Mo1 Cl2 28_545 . 25_555 115.26(6) ?
O2 Mo1 Cl2 28_545 . 28_545 0 ?
Cl2 Mo1 Cl2 17_556 . 20_555 115.26(6) ?
Cl2 Mo1 Cl2 17_556 . 25_555 106.66(6) ?
Cl2 Mo1 Cl2 17_556 . 28_545 106.66(6) ?
Cl2 Mo1 Cl2 20_555 . 25_555 106.66(6) ?
Cl2 Mo1 Cl2 20_555 . 28_545 106.66(6) ?
Cl2 Mo1 Cl2 25_555 . 28_545 115.26(6) ?
La1 O1 La1 . . 5_555 104.73(10) ?
La1 O1 La1 . . 9_555 104.73(10) ?
La1 O1 La2 . . . 113.88(11) ?
La1 O1 Na2 . . . 113.88(11) ?
La1 O1 La1 5_555 . 9_555 104.73(10) ?
La1 O1 La2 5_555 . . 113.88(11) ?
La1 O1 Na2 5_555 . . 113.88(11) ?
La1 O1 La2 9_555 . . 113.88(11) ?
La1 O1 Na2 9_555 . . 113.88(11) ?
La2 O1 Na2 . . . 0 ?
Mo1 O2 Cl2 17_555 . . 0 ?
La1 Cl2 La2 33_555 . . 96.97(5) ?
La1 Cl2 Na2 33_555 . . 96.97(5) ?
La1 Cl2 Mo1 33_555 . 17_555 132.79(7) ?
La1 Cl2 O2 33_555 . . 0 ?
La2 Cl2 Na2 . . . 0 ?
La2 Cl2 Mo1 . . 17_555 123.97(6) ?
La2 Cl2 O2 . . . 0 ?
Na2 Cl2 Mo1 . . 17_555 123.97(6) ?
Na2 Cl2 O2 . . . 0 ?
Mo1 Cl2 O2 17_555 . . 0 ?
La1 Cl3 La1 . . 2_555 180 ?
La1 Cl3 La1 . . 5_555 90 ?
La1 Cl3 La1 . . 6_555 90 ?
La1 Cl3 La1 . . 9_555 90 ?
La1 Cl3 La1 . . 10_555 90 ?
La1 Cl3 La1 2_555 . 5_555 90 ?
La1 Cl3 La1 2_555 . 6_555 90 ?
La1 Cl3 La1 2_555 . 9_555 90 ?
La1 Cl3 La1 2_555 . 10_555 90 ?
La1 Cl3 La1 5_555 . 6_555 180 ?
La1 Cl3 La1 5_555 . 9_555 90 ?
La1 Cl3 La1 5_555 . 10_555 90 ?
La1 Cl3 La1 6_555 . 9_555 90 ?
La1 Cl3 La1 6_555 . 10_555 90 ?
La1 Cl3 La1 9_555 . 10_555 180 ?

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
? ? ? ? ? ? ? ? ? ? ?
# start Validation Reply Form
_vrf_PLAT974_I                   
;
PROBLEM: Check Calcd Negative Resid. Density on       La1      -3.34 eA-3  
RESPONSE: Residual electron density was checked using difference Fourier maps in Jana2006 program (version 20/02/2023), in which structural refinement was performed. Absolute value of residual maxima and minima did not exceed 1.43 e/A3 . Arising of this error could be due to incorrect checkcif treating of methods of weighting scheme or values of reflection intensities imported from Jana2006.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2386796'
loop_
_audit_author_name
_audit_author_address
'Alexander Antipin'
;Shubnikov Institute of Crystallography
Russia
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2025-01-29 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            'Cl0 La4.2 Mo3 Na0.8 O15.981'
_chemical_formula_weight         1145.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a;2bc;3'
_symmetry_Int_Tables_number      222

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 x+1/2,-y+1/2,z+1/2
28 -x+1/2,y+1/2,z+1/2
29 -z+1/2,-x+1/2,-y+1/2
30 -z+1/2,x+1/2,y+1/2
31 z+1/2,x+1/2,-y+1/2
32 z+1/2,-x+1/2,y+1/2
33 -y+1/2,-z+1/2,-x+1/2
34 y+1/2,-z+1/2,x+1/2
35 -y+1/2,z+1/2,x+1/2
36 y+1/2,z+1/2,-x+1/2
37 -y+1/2,-x+1/2,z+1/2
38 y+1/2,x+1/2,z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 y+1/2,-x+1/2,-z+1/2
41 -x+1/2,-z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 x+1/2,z+1/2,y+1/2
44 -x+1/2,z+1/2,-y+1/2
45 -z+1/2,-y+1/2,x+1/2
46 -z+1/2,y+1/2,-x+1/2
47 z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2

_cell_length_a                   11.2466(11)
_cell_length_b                   11.2466(11)
_cell_length_c                   11.2466(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1422.5(2)

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            4

_cell_measurement_reflns_used    46766
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      37.01
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.3476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2007

_exptl_absorpt_coefficient_mu    14.985
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.097
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            lightyellow
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_T_max  0.298
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                   'Rotating-anode X-ray tube'
_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  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            81592
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         37.13
_diffrn_reflns_theta_full        37.13
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_r_equivalents  0.0953
_diffrn_reflns_av_uneti/neti     0.0057
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_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             598
_reflns_number_gt                508
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_gt          0.1288
_refine_ls_R_factor_all          0.0251
_refine_ls_wR_factor_ref         0.1518
_refine_ls_goodness_of_fit_ref   1.3468
_refine_ls_goodness_of_fit_gt    1.2414
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         598
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0189
_refine_ls_shift/su_mean         0.0070
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       1300(400)
_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
Cl 0.1484 0.1585 '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'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 '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'

_computing_data_collection       
'CrysAlisPro system (CCD 43.99a 64-bit (release 05-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_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 0.24285(5) 0 0 Uani 0.01080(13) 12 1 d . . .
La2 La 0.25 0.25 0.25 Uani 0.01057(17) 8 0.5961 d . . .
Na2 Na 0.25 0.25 0.25 Uani 0.01057(17) 8 0.4039 d . . .
Mo1 Mo 0.25 0 0.5 Uani 0.01030(17) 12 1 d . . .
O1 O 0.12935(18) 0.12935(18) 0.12935(18) Uani 0.0148(3) 16 1 d . . .
O2 O 0.33476(10) 0.42643(12) 0.11145(12) Uani 0.0185(3) 48 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 La 0.0107(2) 0.0108(2) 0.0108(2) 0 0 0
La2 La 0.0106(3) 0.0106(3) 0.0106(3) -0.00136(8) -0.00136(8) -0.00136(8)
Na2 Na 0.0106(3) 0.0106(3) 0.0106(3) -0.00136(8) -0.00136(8) -0.00136(8)
Mo1 Mo 0.0110(3) 0.0100(3) 0.0100(3) 0 0 0
O1 O 0.0148(5) 0.0148(5) 0.0148(5) 0.0028(4) 0.0028(4) 0.0028(4)
O2 O 0.0167(5) 0.0175(5) 0.0213(6) 0.0000(4) -0.0054(4) -0.0006(4)

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 . 5_555 3.8625(7) ?
La1 La1 . 6_555 3.8625(7) ?
La1 La1 . 9_555 3.8625(7) ?
La1 La1 . 10_555 3.8625(7) ?
La1 Na2 . . 3.9771(5) ?
La1 Na2 . 4_555 3.9771(5) ?
La1 Na2 . 13_555 3.9771(5) ?
La1 Na2 . 15_555 3.9771(5) ?
La1 O1 . . 2.421(2) ?
La1 O1 . 4_555 2.421(2) ?
La1 O1 . 13_555 2.421(2) ?
La1 O1 . 15_555 2.421(2) ?
La2 Na2 . . 0 ?
La2 O1 . . 2.350(2) ?
La2 O1 . 25_555 2.350(2) ?
Na2 O1 . . 2.350(2) ?
Na2 O1 . 25_555 2.350(2) ?
Mo1 O2 . 17_556 1.7788(13) ?
Mo1 O2 . 20_555 1.7788(13) ?
Mo1 O2 . 25_555 1.7788(13) ?
Mo1 O2 . 28_545 1.7788(13) ?

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 La1 5_555 . 6_555 90.000(15) ?
La1 La1 La1 5_555 . 9_555 60.000(9) ?
La1 La1 La1 5_555 . 10_555 60.000(9) ?
La1 La1 Na2 5_555 . . 60.948(6) ?
La1 La1 Na2 5_555 . 4_555 120.944(10) ?
La1 La1 Na2 5_555 . 13_555 60.948(6) ?
La1 La1 Na2 5_555 . 15_555 120.944(10) ?
La1 La1 O1 5_555 . . 37.09(5) ?
La1 La1 O1 5_555 . 4_555 92.98(5) ?
La1 La1 O1 5_555 . 13_555 37.09(5) ?
La1 La1 O1 5_555 . 15_555 92.98(5) ?
La1 La1 La1 6_555 . 9_555 60.000(9) ?
La1 La1 La1 6_555 . 10_555 60.000(9) ?
La1 La1 Na2 6_555 . . 120.944(10) ?
La1 La1 Na2 6_555 . 4_555 60.948(6) ?
La1 La1 Na2 6_555 . 13_555 120.944(10) ?
La1 La1 Na2 6_555 . 15_555 60.948(6) ?
La1 La1 O1 6_555 . . 92.98(5) ?
La1 La1 O1 6_555 . 4_555 37.09(5) ?
La1 La1 O1 6_555 . 13_555 92.98(5) ?
La1 La1 O1 6_555 . 15_555 37.09(5) ?
La1 La1 La1 9_555 . 10_555 90.000(15) ?
La1 La1 Na2 9_555 . . 60.948(6) ?
La1 La1 Na2 9_555 . 4_555 120.944(10) ?
La1 La1 Na2 9_555 . 13_555 120.944(10) ?
La1 La1 Na2 9_555 . 15_555 60.948(6) ?
La1 La1 O1 9_555 . . 37.09(5) ?
La1 La1 O1 9_555 . 4_555 92.98(5) ?
La1 La1 O1 9_555 . 13_555 92.98(5) ?
La1 La1 O1 9_555 . 15_555 37.09(5) ?
La1 La1 Na2 10_555 . . 120.944(10) ?
La1 La1 Na2 10_555 . 4_555 60.948(6) ?
La1 La1 Na2 10_555 . 13_555 60.948(6) ?
La1 La1 Na2 10_555 . 15_555 120.944(10) ?
La1 La1 O1 10_555 . . 92.98(5) ?
La1 La1 O1 10_555 . 4_555 37.09(5) ?
La1 La1 O1 10_555 . 13_555 37.09(5) ?
La1 La1 O1 10_555 . 15_555 92.98(5) ?
Na2 La1 Na2 . . 4_555 177.683(15) ?
Na2 La1 Na2 . . 13_555 89.977(8) ?
Na2 La1 Na2 . . 15_555 89.977(8) ?
Na2 La1 O1 . . . 32.98(5) ?
Na2 La1 O1 . . 4_555 149.34(5) ?
Na2 La1 O1 . . 13_555 90.61(5) ?
Na2 La1 O1 . . 15_555 90.61(5) ?
Na2 La1 Na2 4_555 . 13_555 89.977(8) ?
Na2 La1 Na2 4_555 . 15_555 89.977(8) ?
Na2 La1 O1 4_555 . . 149.34(5) ?
Na2 La1 O1 4_555 . 4_555 32.98(5) ?
Na2 La1 O1 4_555 . 13_555 90.61(5) ?
Na2 La1 O1 4_555 . 15_555 90.61(5) ?
Na2 La1 Na2 13_555 . 15_555 177.683(15) ?
Na2 La1 O1 13_555 . . 90.61(5) ?
Na2 La1 O1 13_555 . 4_555 90.61(5) ?
Na2 La1 O1 13_555 . 13_555 32.98(5) ?
Na2 La1 O1 13_555 . 15_555 149.34(5) ?
Na2 La1 O1 15_555 . . 90.61(5) ?
Na2 La1 O1 15_555 . 4_555 90.61(5) ?
Na2 La1 O1 15_555 . 13_555 149.34(5) ?
Na2 La1 O1 15_555 . 15_555 32.98(5) ?
O1 La1 O1 . . 4_555 116.36(7) ?
O1 La1 O1 . . 13_555 73.86(7) ?
O1 La1 O1 . . 15_555 73.86(7) ?
O1 La1 O1 4_555 . 13_555 73.86(7) ?
O1 La1 O1 4_555 . 15_555 73.86(7) ?
O1 La1 O1 13_555 . 15_555 116.36(7) ?
Na2 La2 O1 . . . 0 ?
Na2 La2 O1 . . 25_555 0 ?
O1 La2 O1 . . 25_555 180 ?
La1 Na2 La1 . . 5_555 58.103(9) ?
La1 Na2 La1 . . 9_555 58.103(9) ?
La1 Na2 La1 . . 25_555 180 ?
La1 Na2 La1 . . 29_555 121.897(9) ?
La1 Na2 La1 . . 33_555 121.897(9) ?
La1 Na2 La2 . . . 0 ?
La1 Na2 O1 . . . 34.11(5) ?
La1 Na2 O1 . . 25_555 145.89(5) ?
La1 Na2 La1 5_555 . 9_555 58.103(9) ?
La1 Na2 La1 5_555 . 25_555 121.897(9) ?
La1 Na2 La1 5_555 . 29_555 180 ?
La1 Na2 La1 5_555 . 33_555 121.897(9) ?
La1 Na2 La2 5_555 . . 0 ?
La1 Na2 O1 5_555 . . 34.11(5) ?
La1 Na2 O1 5_555 . 25_555 145.89(5) ?
La1 Na2 La1 9_555 . 25_555 121.897(9) ?
La1 Na2 La1 9_555 . 29_555 121.897(9) ?
La1 Na2 La1 9_555 . 33_555 180 ?
La1 Na2 La2 9_555 . . 0 ?
La1 Na2 O1 9_555 . . 34.11(5) ?
La1 Na2 O1 9_555 . 25_555 145.89(5) ?
La1 Na2 La1 25_555 . 29_555 58.103(9) ?
La1 Na2 La1 25_555 . 33_555 58.103(9) ?
La1 Na2 La2 25_555 . . 0 ?
La1 Na2 O1 25_555 . . 145.89(5) ?
La1 Na2 O1 25_555 . 25_555 34.11(5) ?
La1 Na2 La1 29_555 . 33_555 58.103(9) ?
La1 Na2 La2 29_555 . . 0 ?
La1 Na2 O1 29_555 . . 145.89(5) ?
La1 Na2 O1 29_555 . 25_555 34.11(5) ?
La1 Na2 La2 33_555 . . 0 ?
La1 Na2 O1 33_555 . . 145.89(5) ?
La1 Na2 O1 33_555 . 25_555 34.11(5) ?
La2 Na2 O1 . . . 0 ?
La2 Na2 O1 . . 25_555 0 ?
O1 Na2 O1 . . 25_555 180 ?
O2 Mo1 O2 17_556 . 20_555 115.19(5) ?
O2 Mo1 O2 17_556 . 25_555 106.69(6) ?
O2 Mo1 O2 17_556 . 28_545 106.69(6) ?
O2 Mo1 O2 20_555 . 25_555 106.69(6) ?
O2 Mo1 O2 20_555 . 28_545 106.69(6) ?
O2 Mo1 O2 25_555 . 28_545 115.19(5) ?
La1 O1 La1 . . 5_555 105.82(8) ?
La1 O1 La1 . . 9_555 105.82(8) ?
La1 O1 La2 . . . 112.92(8) ?
La1 O1 Na2 . . . 112.92(8) ?
La1 O1 La1 5_555 . 9_555 105.82(8) ?
La1 O1 La2 5_555 . . 112.92(8) ?
La1 O1 Na2 5_555 . . 112.92(8) ?
La1 O1 La2 9_555 . . 112.92(8) ?
La1 O1 Na2 9_555 . . 112.92(8) ?
La2 O1 Na2 . . . 0 ?

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
? ? ? ? ? ? ? ? ? ? ?
# start Validation Reply Form
_vrf_PLAT974_I                   
;
PROBLEM: Check Calcd Negative Resid. Density on       La1      -3.34 eA-3  
RESPONSE: Residual electron density was checked using difference Fourier maps in Jana2006 program (version 20/02/2023), in which structural refinement was performed. Absolute value of residual maxima and minima did not exceed 0.69 e/A3 . Arising of this error could be due to incorrect checkcif treating of methods of weighting scheme or values of reflection intensities imported from Jana2006.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2386795'
loop_
_audit_author_name
_audit_author_address
'Alexander Antipin'
;Shubnikov Institute of Crystallography
Russia
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2025-01-29 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            'Cl0 La4.218 Mo3 Na0.782 O15.36'
_chemical_formula_weight         1137.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a;2bc;3'
_symmetry_Int_Tables_number      222

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 x+1/2,-y+1/2,z+1/2
28 -x+1/2,y+1/2,z+1/2
29 -z+1/2,-x+1/2,-y+1/2
30 -z+1/2,x+1/2,y+1/2
31 z+1/2,x+1/2,-y+1/2
32 z+1/2,-x+1/2,y+1/2
33 -y+1/2,-z+1/2,-x+1/2
34 y+1/2,-z+1/2,x+1/2
35 -y+1/2,z+1/2,x+1/2
36 y+1/2,z+1/2,-x+1/2
37 -y+1/2,-x+1/2,z+1/2
38 y+1/2,x+1/2,z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 y+1/2,-x+1/2,-z+1/2
41 -x+1/2,-z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 x+1/2,z+1/2,y+1/2
44 -x+1/2,z+1/2,-y+1/2
45 -z+1/2,-y+1/2,x+1/2
46 -z+1/2,y+1/2,-x+1/2
47 z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2

_cell_length_a                   11.3490(11)
_cell_length_b                   11.3490(11)
_cell_length_c                   11.3490(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1461.7(2)

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            4

_cell_measurement_reflns_used    41519
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      36.96
_cell_measurement_temperature    1050.00(14)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.1686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2011

_exptl_absorpt_coefficient_mu    14.628
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.104
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            lightyellow
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_T_max  0.303
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      1050
_diffrn_source                   'Rotating-anode X-ray tube'
_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  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            85988
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         37.21
_diffrn_reflns_theta_full        37.21
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_r_equivalents  0.1115
_diffrn_reflns_av_uneti/neti     0.0068
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_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             624
_reflns_number_gt                447
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_gt          0.1251
_refine_ls_R_factor_all          0.0348
_refine_ls_wR_factor_ref         0.1566
_refine_ls_goodness_of_fit_ref   1.2813
_refine_ls_goodness_of_fit_gt    1.2148
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         624
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0094
_refine_ls_shift/su_mean         0.0012
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       2000(500)
_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
Cl 0.1484 0.1585 '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'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 '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'

_computing_data_collection       
'CrysAlisPro system (CCD 43.99a 64-bit (release 05-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_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 0.24237(5) 0 0 Uani 0.02585(13) 12 1 d . . .
La2 La 0.25 0.25 0.25 Uani 0.03150(19) 8 0.5961 d . . .
Na2 Na 0.25 0.25 0.25 Uani 0.03150(19) 8 0.4039 d . . .
Mo1 Mo 0.25 0 0.5 Uani 0.02825(18) 12 1 d . . .
O1 O 0.1295(2) 0.1295(2) 0.1295(2) Uani 0.0355(4) 16 1 d . . .
O2 O 0.33271(15) 0.42959(19) 0.11208(15) Uani 0.0519(7) 48 0.9904 d . . .
Cl2 Cl 0.33271(15) 0.42959(19) 0.11208(15) Uani 0.0519(7) 48 0.0096 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 La 0.0247(2) 0.0264(2) 0.0264(2) 0 0 0
La2 La 0.0315(3) 0.0315(3) 0.0315(3) -0.00508(13) -0.00508(13) -0.00508(13)
Na2 Na 0.0315(3) 0.0315(3) 0.0315(3) -0.00508(13) -0.00508(13) -0.00508(13)
Mo1 Mo 0.0316(3) 0.0266(3) 0.0266(3) 0 0 0
O1 O 0.0355(8) 0.0355(8) 0.0355(8) 0.0035(7) 0.0035(7) 0.0035(7)
O2 O 0.0507(10) 0.0524(11) 0.0524(13) -0.0009(7) -0.0141(7) 0.0026(7)
Cl2 Cl 0.0507(10) 0.0524(11) 0.0524(13) -0.0009(7) -0.0141(7) 0.0026(7)

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 . 5_555 3.8899(7) ?
La1 La1 . 6_555 3.8899(7) ?
La1 La1 . 9_555 3.8899(7) ?
La1 La1 . 10_555 3.8899(7) ?
La1 O1 . . 2.441(3) ?
La1 O1 . 4_555 2.441(3) ?
La1 O1 . 13_555 2.441(3) ?
La1 O1 . 15_555 2.441(3) ?
La1 Cl2 . 29_555 2.6404(18) ?
La1 Cl2 . 30_544 2.6404(18) ?
La1 Cl2 . 45_554 2.6404(18) ?
La1 Cl2 . 46_545 2.6404(18) ?
La2 Na2 . . 0 ?
La2 O1 . . 2.369(3) ?
La2 O1 . 25_555 2.369(3) ?
La2 Cl2 . . 2.736(2) ?
La2 Cl2 . 5_555 2.736(2) ?
La2 Cl2 . 9_555 2.736(2) ?
La2 Cl2 . 25_555 2.736(2) ?
La2 Cl2 . 29_555 2.736(2) ?
La2 Cl2 . 33_555 2.736(2) ?
Na2 O1 . . 2.369(3) ?
Na2 O1 . 25_555 2.369(3) ?
Na2 Cl2 . . 2.736(2) ?
Na2 Cl2 . 5_555 2.736(2) ?
Na2 Cl2 . 9_555 2.736(2) ?
Na2 Cl2 . 25_555 2.736(2) ?
Na2 Cl2 . 29_555 2.736(2) ?
Na2 Cl2 . 33_555 2.736(2) ?
Mo1 O2 . 17_556 1.7713(18) ?
Mo1 O2 . 20_555 1.7713(18) ?
Mo1 O2 . 25_555 1.7713(18) ?
Mo1 O2 . 28_545 1.7713(18) ?
Mo1 Cl2 . 17_556 1.7713(18) ?
Mo1 Cl2 . 20_555 1.7713(18) ?
Mo1 Cl2 . 25_555 1.7713(18) ?
Mo1 Cl2 . 28_545 1.7713(18) ?
O2 Cl2 . . 0 ?

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 La1 5_555 . 6_555 90.000(15) ?
La1 La1 La1 5_555 . 9_555 60.000(9) ?
La1 La1 La1 5_555 . 10_555 60.000(9) ?
La1 La1 O1 5_555 . . 37.19(6) ?
La1 La1 O1 5_555 . 4_555 93.14(6) ?
La1 La1 O1 5_555 . 13_555 37.19(6) ?
La1 La1 O1 5_555 . 15_555 93.14(6) ?
La1 La1 Cl2 5_555 . 29_555 86.21(4) ?
La1 La1 Cl2 5_555 . 30_544 161.96(5) ?
La1 La1 Cl2 5_555 . 45_554 103.20(4) ?
La1 La1 Cl2 5_555 . 46_545 131.02(4) ?
La1 La1 La1 6_555 . 9_555 60.000(9) ?
La1 La1 La1 6_555 . 10_555 60.000(9) ?
La1 La1 O1 6_555 . . 93.14(6) ?
La1 La1 O1 6_555 . 4_555 37.19(6) ?
La1 La1 O1 6_555 . 13_555 93.14(6) ?
La1 La1 O1 6_555 . 15_555 37.19(6) ?
La1 La1 Cl2 6_555 . 29_555 161.96(5) ?
La1 La1 Cl2 6_555 . 30_544 86.21(4) ?
La1 La1 Cl2 6_555 . 45_554 131.02(4) ?
La1 La1 Cl2 6_555 . 46_545 103.20(4) ?
La1 La1 La1 9_555 . 10_555 90.000(15) ?
La1 La1 O1 9_555 . . 37.19(6) ?
La1 La1 O1 9_555 . 4_555 93.14(6) ?
La1 La1 O1 9_555 . 13_555 93.14(6) ?
La1 La1 O1 9_555 . 15_555 37.19(6) ?
La1 La1 Cl2 9_555 . 29_555 103.20(4) ?
La1 La1 Cl2 9_555 . 30_544 131.02(4) ?
La1 La1 Cl2 9_555 . 45_554 161.96(5) ?
La1 La1 Cl2 9_555 . 46_545 86.21(4) ?
La1 La1 O1 10_555 . . 93.14(6) ?
La1 La1 O1 10_555 . 4_555 37.19(6) ?
La1 La1 O1 10_555 . 13_555 37.19(6) ?
La1 La1 O1 10_555 . 15_555 93.14(6) ?
La1 La1 Cl2 10_555 . 29_555 131.02(4) ?
La1 La1 Cl2 10_555 . 30_544 103.20(4) ?
La1 La1 Cl2 10_555 . 45_554 86.21(4) ?
La1 La1 Cl2 10_555 . 46_545 161.96(5) ?
O1 La1 O1 . . 4_555 116.71(9) ?
O1 La1 O1 . . 13_555 74.02(9) ?
O1 La1 O1 . . 15_555 74.02(9) ?
O1 La1 Cl2 . . 29_555 73.33(7) ?
O1 La1 Cl2 . . 30_544 160.60(8) ?
O1 La1 Cl2 . . 45_554 125.37(8) ?
O1 La1 Cl2 . . 46_545 94.45(7) ?
O1 La1 O1 4_555 . 13_555 74.02(9) ?
O1 La1 O1 4_555 . 15_555 74.02(9) ?
O1 La1 Cl2 4_555 . 29_555 160.60(8) ?
O1 La1 Cl2 4_555 . 30_544 73.33(7) ?
O1 La1 Cl2 4_555 . 45_554 94.45(7) ?
O1 La1 Cl2 4_555 . 46_545 125.37(8) ?
O1 La1 O1 13_555 . 15_555 116.71(9) ?
O1 La1 Cl2 13_555 . 29_555 94.45(7) ?
O1 La1 Cl2 13_555 . 30_544 125.37(8) ?
O1 La1 Cl2 13_555 . 45_554 73.33(7) ?
O1 La1 Cl2 13_555 . 46_545 160.60(8) ?
O1 La1 Cl2 15_555 . 29_555 125.37(8) ?
O1 La1 Cl2 15_555 . 30_544 94.45(7) ?
O1 La1 Cl2 15_555 . 45_554 160.60(8) ?
O1 La1 Cl2 15_555 . 46_545 73.33(7) ?
Cl2 La1 Cl2 29_555 . 30_544 102.54(6) ?
Cl2 La1 Cl2 29_555 . 45_554 66.96(6) ?
Cl2 La1 Cl2 29_555 . 46_545 66.96(6) ?
Cl2 La1 Cl2 30_544 . 45_554 66.96(6) ?
Cl2 La1 Cl2 30_544 . 46_545 66.96(6) ?
Cl2 La1 Cl2 45_554 . 46_545 102.54(6) ?
Na2 La2 O1 . . . 0 ?
Na2 La2 O1 . . 25_555 0 ?
Na2 La2 Cl2 . . . 0 ?
Na2 La2 Cl2 . . 5_555 0 ?
Na2 La2 Cl2 . . 9_555 0 ?
Na2 La2 Cl2 . . 25_555 0 ?
Na2 La2 Cl2 . . 29_555 0 ?
Na2 La2 Cl2 . . 33_555 0 ?
O1 La2 O1 . . 25_555 180 ?
O1 La2 Cl2 . . . 107.33(7) ?
O1 La2 Cl2 . . 5_555 107.33(7) ?
O1 La2 Cl2 . . 9_555 107.33(7) ?
O1 La2 Cl2 . . 25_555 72.67(7) ?
O1 La2 Cl2 . . 29_555 72.67(7) ?
O1 La2 Cl2 . . 33_555 72.67(7) ?
O1 La2 Cl2 25_555 . . 72.67(7) ?
O1 La2 Cl2 25_555 . 5_555 72.67(7) ?
O1 La2 Cl2 25_555 . 9_555 72.67(7) ?
O1 La2 Cl2 25_555 . 25_555 107.33(7) ?
O1 La2 Cl2 25_555 . 29_555 107.33(7) ?
O1 La2 Cl2 25_555 . 33_555 107.33(7) ?
Cl2 La2 Cl2 . . 5_555 111.52(6) ?
Cl2 La2 Cl2 . . 9_555 111.52(6) ?
Cl2 La2 Cl2 . . 25_555 180 ?
Cl2 La2 Cl2 . . 29_555 68.48(6) ?
Cl2 La2 Cl2 . . 33_555 68.48(6) ?
Cl2 La2 Cl2 5_555 . 9_555 111.52(6) ?
Cl2 La2 Cl2 5_555 . 25_555 68.48(6) ?
Cl2 La2 Cl2 5_555 . 29_555 180 ?
Cl2 La2 Cl2 5_555 . 33_555 68.48(6) ?
Cl2 La2 Cl2 9_555 . 25_555 68.48(6) ?
Cl2 La2 Cl2 9_555 . 29_555 68.48(6) ?
Cl2 La2 Cl2 9_555 . 33_555 180 ?
Cl2 La2 Cl2 25_555 . 29_555 111.52(6) ?
Cl2 La2 Cl2 25_555 . 33_555 111.52(6) ?
Cl2 La2 Cl2 29_555 . 33_555 111.52(6) ?
La2 Na2 O1 . . . 0 ?
La2 Na2 O1 . . 25_555 0 ?
La2 Na2 Cl2 . . . 0 ?
La2 Na2 Cl2 . . 5_555 0 ?
La2 Na2 Cl2 . . 9_555 0 ?
La2 Na2 Cl2 . . 25_555 0 ?
La2 Na2 Cl2 . . 29_555 0 ?
La2 Na2 Cl2 . . 33_555 0 ?
O1 Na2 O1 . . 25_555 180 ?
O1 Na2 Cl2 . . . 107.33(7) ?
O1 Na2 Cl2 . . 5_555 107.33(7) ?
O1 Na2 Cl2 . . 9_555 107.33(7) ?
O1 Na2 Cl2 . . 25_555 72.67(7) ?
O1 Na2 Cl2 . . 29_555 72.67(7) ?
O1 Na2 Cl2 . . 33_555 72.67(7) ?
O1 Na2 Cl2 25_555 . . 72.67(7) ?
O1 Na2 Cl2 25_555 . 5_555 72.67(7) ?
O1 Na2 Cl2 25_555 . 9_555 72.67(7) ?
O1 Na2 Cl2 25_555 . 25_555 107.33(7) ?
O1 Na2 Cl2 25_555 . 29_555 107.33(7) ?
O1 Na2 Cl2 25_555 . 33_555 107.33(7) ?
Cl2 Na2 Cl2 . . 5_555 111.52(6) ?
Cl2 Na2 Cl2 . . 9_555 111.52(6) ?
Cl2 Na2 Cl2 . . 25_555 180 ?
Cl2 Na2 Cl2 . . 29_555 68.48(6) ?
Cl2 Na2 Cl2 . . 33_555 68.48(6) ?
Cl2 Na2 Cl2 5_555 . 9_555 111.52(6) ?
Cl2 Na2 Cl2 5_555 . 25_555 68.48(6) ?
Cl2 Na2 Cl2 5_555 . 29_555 180 ?
Cl2 Na2 Cl2 5_555 . 33_555 68.48(6) ?
Cl2 Na2 Cl2 9_555 . 25_555 68.48(6) ?
Cl2 Na2 Cl2 9_555 . 29_555 68.48(6) ?
Cl2 Na2 Cl2 9_555 . 33_555 180 ?
Cl2 Na2 Cl2 25_555 . 29_555 111.52(6) ?
Cl2 Na2 Cl2 25_555 . 33_555 111.52(6) ?
Cl2 Na2 Cl2 29_555 . 33_555 111.52(6) ?
O2 Mo1 O2 17_556 . 20_555 116.00(8) ?
O2 Mo1 O2 17_556 . 25_555 106.31(9) ?
O2 Mo1 O2 17_556 . 28_545 106.31(9) ?
O2 Mo1 Cl2 17_556 . 17_556 0 ?
O2 Mo1 Cl2 17_556 . 20_555 116.00(8) ?
O2 Mo1 Cl2 17_556 . 25_555 106.31(9) ?
O2 Mo1 Cl2 17_556 . 28_545 106.31(9) ?
O2 Mo1 O2 20_555 . 25_555 106.31(9) ?
O2 Mo1 O2 20_555 . 28_545 106.31(9) ?
O2 Mo1 Cl2 20_555 . 17_556 116.00(8) ?
O2 Mo1 Cl2 20_555 . 20_555 0 ?
O2 Mo1 Cl2 20_555 . 25_555 106.31(9) ?
O2 Mo1 Cl2 20_555 . 28_545 106.31(9) ?
O2 Mo1 O2 25_555 . 28_545 116.00(8) ?
O2 Mo1 Cl2 25_555 . 17_556 106.31(9) ?
O2 Mo1 Cl2 25_555 . 20_555 106.31(9) ?
O2 Mo1 Cl2 25_555 . 25_555 0 ?
O2 Mo1 Cl2 25_555 . 28_545 116.00(8) ?
O2 Mo1 Cl2 28_545 . 17_556 106.31(9) ?
O2 Mo1 Cl2 28_545 . 20_555 106.31(9) ?
O2 Mo1 Cl2 28_545 . 25_555 116.00(8) ?
O2 Mo1 Cl2 28_545 . 28_545 0 ?
Cl2 Mo1 Cl2 17_556 . 20_555 116.00(8) ?
Cl2 Mo1 Cl2 17_556 . 25_555 106.31(9) ?
Cl2 Mo1 Cl2 17_556 . 28_545 106.31(9) ?
Cl2 Mo1 Cl2 20_555 . 25_555 106.31(9) ?
Cl2 Mo1 Cl2 20_555 . 28_545 106.31(9) ?
Cl2 Mo1 Cl2 25_555 . 28_545 116.00(8) ?
La1 O1 La1 . . 5_555 105.62(10) ?
La1 O1 La1 . . 9_555 105.62(10) ?
La1 O1 La2 . . . 113.09(11) ?
La1 O1 Na2 . . . 113.09(11) ?
La1 O1 La1 5_555 . 9_555 105.62(10) ?
La1 O1 La2 5_555 . . 113.09(11) ?
La1 O1 Na2 5_555 . . 113.09(11) ?
La1 O1 La2 9_555 . . 113.09(11) ?
La1 O1 Na2 9_555 . . 113.09(11) ?
La2 O1 Na2 . . . 0 ?
Mo1 O2 Cl2 17_555 . . 0 ?
La1 Cl2 La2 33_555 . . 96.56(6) ?
La1 Cl2 Na2 33_555 . . 96.56(6) ?
La1 Cl2 Mo1 33_555 . 17_555 133.93(11) ?
La1 Cl2 O2 33_555 . . 0 ?
La2 Cl2 Na2 . . . 0 ?
La2 Cl2 Mo1 . . 17_555 124.41(9) ?
La2 Cl2 O2 . . . 0 ?
Na2 Cl2 Mo1 . . 17_555 124.41(9) ?
Na2 Cl2 O2 . . . 0 ?
Mo1 Cl2 O2 17_555 . . 0 ?

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
? ? ? ? ? ? ? ? ? ? ?
# start Validation Reply Form
_vrf_PLAT974_I                   
;
PROBLEM: Check Calcd Negative Resid. Density on       La1      -3.34 eA-3  
RESPONSE: Residual electron density was checked using difference Fourier maps in Jana2006 program (version 20/02/2023), in which structural refinement was performed. Absolute value of residual maxima and minima did not exceed 0.81 e/A3 . Arising of this error could be due to incorrect checkcif treating of methods of weighting scheme or values of reflection intensities imported from Jana2006.
;
# end Validation Reply Form
