# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1864537'
loop_
_audit_author_name
_audit_author_address
'Fatimah Alahmari'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2018-08-29 deposited with the CCDC.	2019-06-13 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            'Bi1 Na2 S4 Sb1'
_chemical_formula_weight         505
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4;2;3'
_symmetry_Int_Tables_number      225

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,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y,-x,z
38 y,x,z
39 -y,x,-z
40 y,-x,-z
41 -x,-z,y
42 x,-z,-y
43 x,z,y
44 -x,z,-y
45 -z,-y,x
46 -z,y,-x
47 z,-y,-x
48 z,y,x
49 x,y+1/2,z+1/2
50 -x,-y+1/2,z+1/2
51 -x,y+1/2,-z+1/2
52 x,-y+1/2,-z+1/2
53 z,x+1/2,y+1/2
54 z,-x+1/2,-y+1/2
55 -z,-x+1/2,y+1/2
56 -z,x+1/2,-y+1/2
57 y,z+1/2,x+1/2
58 -y,z+1/2,-x+1/2
59 y,-z+1/2,-x+1/2
60 -y,-z+1/2,x+1/2
61 y,x+1/2,-z+1/2
62 -y,-x+1/2,-z+1/2
63 y,-x+1/2,z+1/2
64 -y,x+1/2,z+1/2
65 x,z+1/2,-y+1/2
66 -x,z+1/2,y+1/2
67 -x,-z+1/2,-y+1/2
68 x,-z+1/2,y+1/2
69 z,y+1/2,-x+1/2
70 z,-y+1/2,x+1/2
71 -z,y+1/2,x+1/2
72 -z,-y+1/2,-x+1/2
73 -x,-y+1/2,-z+1/2
74 x,y+1/2,-z+1/2
75 x,-y+1/2,z+1/2
76 -x,y+1/2,z+1/2
77 -z,-x+1/2,-y+1/2
78 -z,x+1/2,y+1/2
79 z,x+1/2,-y+1/2
80 z,-x+1/2,y+1/2
81 -y,-z+1/2,-x+1/2
82 y,-z+1/2,x+1/2
83 -y,z+1/2,x+1/2
84 y,z+1/2,-x+1/2
85 -y,-x+1/2,z+1/2
86 y,x+1/2,z+1/2
87 -y,x+1/2,-z+1/2
88 y,-x+1/2,-z+1/2
89 -x,-z+1/2,y+1/2
90 x,-z+1/2,-y+1/2
91 x,z+1/2,y+1/2
92 -x,z+1/2,-y+1/2
93 -z,-y+1/2,x+1/2
94 -z,y+1/2,-x+1/2
95 z,-y+1/2,-x+1/2
96 z,y+1/2,x+1/2
97 x+1/2,y,z+1/2
98 -x+1/2,-y,z+1/2
99 -x+1/2,y,-z+1/2
100 x+1/2,-y,-z+1/2
101 z+1/2,x,y+1/2
102 z+1/2,-x,-y+1/2
103 -z+1/2,-x,y+1/2
104 -z+1/2,x,-y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
107 y+1/2,-z,-x+1/2
108 -y+1/2,-z,x+1/2
109 y+1/2,x,-z+1/2
110 -y+1/2,-x,-z+1/2
111 y+1/2,-x,z+1/2
112 -y+1/2,x,z+1/2
113 x+1/2,z,-y+1/2
114 -x+1/2,z,y+1/2
115 -x+1/2,-z,-y+1/2
116 x+1/2,-z,y+1/2
117 z+1/2,y,-x+1/2
118 z+1/2,-y,x+1/2
119 -z+1/2,y,x+1/2
120 -z+1/2,-y,-x+1/2
121 -x+1/2,-y,-z+1/2
122 x+1/2,y,-z+1/2
123 x+1/2,-y,z+1/2
124 -x+1/2,y,z+1/2
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x,y+1/2
127 z+1/2,x,-y+1/2
128 z+1/2,-x,y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,-z,x+1/2
131 -y+1/2,z,x+1/2
132 y+1/2,z,-x+1/2
133 -y+1/2,-x,z+1/2
134 y+1/2,x,z+1/2
135 -y+1/2,x,-z+1/2
136 y+1/2,-x,-z+1/2
137 -x+1/2,-z,y+1/2
138 x+1/2,-z,-y+1/2
139 x+1/2,z,y+1/2
140 -x+1/2,z,-y+1/2
141 -z+1/2,-y,x+1/2
142 -z+1/2,y,-x+1/2
143 z+1/2,-y,-x+1/2
144 z+1/2,y,x+1/2
145 x+1/2,y+1/2,z
146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
148 x+1/2,-y+1/2,-z
149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
155 y+1/2,-z+1/2,-x
156 -y+1/2,-z+1/2,x
157 y+1/2,x+1/2,-z
158 -y+1/2,-x+1/2,-z
159 y+1/2,-x+1/2,z
160 -y+1/2,x+1/2,z
161 x+1/2,z+1/2,-y
162 -x+1/2,z+1/2,y
163 -x+1/2,-z+1/2,-y
164 x+1/2,-z+1/2,y
165 z+1/2,y+1/2,-x
166 z+1/2,-y+1/2,x
167 -z+1/2,y+1/2,x
168 -z+1/2,-y+1/2,-x
169 -x+1/2,-y+1/2,-z
170 x+1/2,y+1/2,-z
171 x+1/2,-y+1/2,z
172 -x+1/2,y+1/2,z
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+1/2,y
175 z+1/2,x+1/2,-y
176 z+1/2,-x+1/2,y
177 -y+1/2,-z+1/2,-x
178 y+1/2,-z+1/2,x
179 -y+1/2,z+1/2,x
180 y+1/2,z+1/2,-x
181 -y+1/2,-x+1/2,z
182 y+1/2,x+1/2,z
183 -y+1/2,x+1/2,-z
184 y+1/2,-x+1/2,-z
185 -x+1/2,-z+1/2,y
186 x+1/2,-z+1/2,-y
187 x+1/2,z+1/2,y
188 -x+1/2,z+1/2,-y
189 -z+1/2,-y+1/2,x
190 -z+1/2,y+1/2,-x
191 z+1/2,-y+1/2,-x
192 z+1/2,y+1/2,x

_cell_length_a                   5.7603(7)
_cell_length_b                   5.7603(7)
_cell_length_c                   5.7603(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     191.13(4)


_cell_formula_units_Z            1

_cell_measurement_reflns_used    842
_cell_measurement_theta_min      12.28
_cell_measurement_theta_max      59.19
_cell_measurement_temperature    170
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.3869
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             220

_exptl_absorpt_coefficient_mu    27.614
_exptl_crystal_description       block
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            metalic
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red 32'
_exptl_absorpt_correction_T_min  0.2809
_exptl_absorpt_correction_T_max  0.3468
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      170
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            476
_diffrn_reflns_theta_min         6.13
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0018
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_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          
;
The crytal structure has been solved using JANA2006.
Fractional co-ordinates and atomic displacement parameters (ADPs) 
of Sodium, Bismuth and Antimony are constrained to be equal.
;

_reflns_number_total             25
_reflns_number_gt                25
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0091
_refine_ls_wR_factor_gt          0.0162
_refine_ls_R_factor_all          0.0091
_refine_ls_wR_factor_ref         0.0162
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_goodness_of_fit_gt    1.74
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         25
_refine_ls_number_parameters     3
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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
Bi -4.1077 10.2566 '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'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sb -0.5866 1.5461 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

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



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

# 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
Na1 Na 0 0.5 0.5 Uani 0.0273(2) 4 0.5 d . . .
Bi1 Bi 0 0.5 0.5 Uani 0.0273(2) 4 0.2501 d . . .
Sb1 Sb 0 0.5 0.5 Uani 0.0273(2) 4 0.2501 d . . .
S1 S 0.5 0.5 0.5 Uani 0.0384(4) 4 1 d . . .



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

# 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
Na1 Na1 . 49_544 4.0731(7) ?
Na1 Na1 . 49_545 4.0731(7) ?
Na1 Na1 . 49_554 4.0731(7) ?
Na1 Na1 . 49_555 4.0731(7) ?
Na1 Na1 . 97_454 4.0731(7) ?
Na1 Na1 . 97_455 4.0731(7) ?
Na1 Na1 . 97_554 4.0731(7) ?
Na1 Na1 . 97_555 4.0731(7) ?
Na1 Na1 . 145_445 4.0731(7) ?
Na1 Na1 . 145_455 4.0731(7) ?
Na1 Na1 . 145_545 4.0731(7) ?
Na1 Na1 . 145_555 4.0731(7) ?
Na1 Bi1 . . 0 ?
Na1 Bi1 . 49_544 4.0731(7) ?
Na1 Bi1 . 49_545 4.0731(7) ?
Na1 Bi1 . 49_554 4.0731(7) ?
Na1 Bi1 . 49_555 4.0731(7) ?
Na1 Bi1 . 97_454 4.0731(7) ?
Na1 Bi1 . 97_455 4.0731(7) ?
Na1 Bi1 . 97_554 4.0731(7) ?
Na1 Bi1 . 97_555 4.0731(7) ?
Na1 Bi1 . 145_445 4.0731(7) ?
Na1 Bi1 . 145_455 4.0731(7) ?
Na1 Bi1 . 145_545 4.0731(7) ?
Na1 Bi1 . 145_555 4.0731(7) ?
Na1 Sb1 . . 0 ?
Na1 S1 . 1_455 2.8802(7) ?
Na1 S1 . . 2.8802(7) ?
Na1 S1 . 97_454 2.8802(7) ?
Na1 S1 . 97_455 2.8802(7) ?
Na1 S1 . 145_445 2.8802(7) ?
Na1 S1 . 145_455 2.8802(7) ?
Bi1 Sb1 . . 0 ?
Bi1 S1 . 1_455 2.8802(7) ?
Bi1 S1 . . 2.8802(7) ?
Bi1 S1 . 97_454 2.8802(7) ?
Bi1 S1 . 97_455 2.8802(7) ?
Bi1 S1 . 145_445 2.8802(7) ?
Bi1 S1 . 145_455 2.8802(7) ?

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
Na1 Na1 Na1 49_544 . 49_545 90.000(10) ?
Na1 Na1 Na1 49_544 . 49_554 90.000(10) ?
Na1 Na1 Na1 49_544 . 49_555 180.0(5) ?
Na1 Na1 Na1 49_544 . 97_454 60.000(5) ?
Na1 Na1 Na1 49_544 . 97_455 120.000(5) ?
Na1 Na1 Na1 49_544 . 97_554 60.000(5) ?
Na1 Na1 Na1 49_544 . 97_555 120.000(5) ?
Na1 Na1 Na1 49_544 . 145_445 60.000(5) ?
Na1 Na1 Na1 49_544 . 145_455 120.000(5) ?
Na1 Na1 Na1 49_544 . 145_545 60.000(5) ?
Na1 Na1 Na1 49_544 . 145_555 120.000(5) ?
Na1 Na1 Bi1 49_544 . . 0 ?
Na1 Na1 Bi1 49_544 . 49_544 0.0(5) ?
Na1 Na1 Bi1 49_544 . 49_545 90.000(10) ?
Na1 Na1 Bi1 49_544 . 49_554 90.000(10) ?
Na1 Na1 Bi1 49_544 . 49_555 180.0(5) ?
Na1 Na1 Bi1 49_544 . 97_454 60.000(5) ?
Na1 Na1 Bi1 49_544 . 97_455 120.000(5) ?
Na1 Na1 Bi1 49_544 . 97_554 60.000(5) ?
Na1 Na1 Bi1 49_544 . 97_555 120.000(5) ?
Na1 Na1 Bi1 49_544 . 145_445 60.000(5) ?
Na1 Na1 Bi1 49_544 . 145_455 120.000(5) ?
Na1 Na1 Bi1 49_544 . 145_545 60.000(5) ?
Na1 Na1 Bi1 49_544 . 145_555 120.000(5) ?
Na1 Na1 Sb1 49_544 . . 0 ?
Na1 Na1 S1 49_544 . 1_455 90 ?
Na1 Na1 S1 49_544 . . 90 ?
Na1 Na1 S1 49_544 . 97_454 45.000(5) ?
Na1 Na1 S1 49_544 . 97_455 135.000(5) ?
Na1 Na1 S1 49_544 . 145_445 45.000(5) ?
Na1 Na1 S1 49_544 . 145_455 135.000(5) ?
Na1 Na1 Na1 49_545 . 49_554 180.0(5) ?
Na1 Na1 Na1 49_545 . 49_555 90.000(10) ?
Na1 Na1 Na1 49_545 . 97_454 120.000(5) ?
Na1 Na1 Na1 49_545 . 97_455 60.000(5) ?
Na1 Na1 Na1 49_545 . 97_554 120.000(5) ?
Na1 Na1 Na1 49_545 . 97_555 60.000(5) ?
Na1 Na1 Na1 49_545 . 145_445 60.000(5) ?
Na1 Na1 Na1 49_545 . 145_455 120.000(5) ?
Na1 Na1 Na1 49_545 . 145_545 60.000(5) ?
Na1 Na1 Na1 49_545 . 145_555 120.000(5) ?
Na1 Na1 Bi1 49_545 . . 0 ?
Na1 Na1 Bi1 49_545 . 49_544 90.000(10) ?
Na1 Na1 Bi1 49_545 . 49_545 0.0(5) ?
Na1 Na1 Bi1 49_545 . 49_554 180.0(5) ?
Na1 Na1 Bi1 49_545 . 49_555 90.000(10) ?
Na1 Na1 Bi1 49_545 . 97_454 120.000(5) ?
Na1 Na1 Bi1 49_545 . 97_455 60.000(5) ?
Na1 Na1 Bi1 49_545 . 97_554 120.000(5) ?
Na1 Na1 Bi1 49_545 . 97_555 60.000(5) ?
Na1 Na1 Bi1 49_545 . 145_445 60.000(5) ?
Na1 Na1 Bi1 49_545 . 145_455 120.000(5) ?
Na1 Na1 Bi1 49_545 . 145_545 60.000(5) ?
Na1 Na1 Bi1 49_545 . 145_555 120.000(5) ?
Na1 Na1 Sb1 49_545 . . 0 ?
Na1 Na1 S1 49_545 . 1_455 90 ?
Na1 Na1 S1 49_545 . . 90 ?
Na1 Na1 S1 49_545 . 97_454 135.000(5) ?
Na1 Na1 S1 49_545 . 97_455 45.000(5) ?
Na1 Na1 S1 49_545 . 145_445 45.000(5) ?
Na1 Na1 S1 49_545 . 145_455 135.000(5) ?
Na1 Na1 Na1 49_554 . 49_555 90.000(10) ?
Na1 Na1 Na1 49_554 . 97_454 60.000(5) ?
Na1 Na1 Na1 49_554 . 97_455 120.000(5) ?
Na1 Na1 Na1 49_554 . 97_554 60.000(5) ?
Na1 Na1 Na1 49_554 . 97_555 120.000(5) ?
Na1 Na1 Na1 49_554 . 145_445 120.000(5) ?
Na1 Na1 Na1 49_554 . 145_455 60.000(5) ?
Na1 Na1 Na1 49_554 . 145_545 120.000(5) ?
Na1 Na1 Na1 49_554 . 145_555 60.000(5) ?
Na1 Na1 Bi1 49_554 . . 0 ?
Na1 Na1 Bi1 49_554 . 49_544 90.000(10) ?
Na1 Na1 Bi1 49_554 . 49_545 180.0(5) ?
Na1 Na1 Bi1 49_554 . 49_554 0.0(5) ?
Na1 Na1 Bi1 49_554 . 49_555 90.000(10) ?
Na1 Na1 Bi1 49_554 . 97_454 60.000(5) ?
Na1 Na1 Bi1 49_554 . 97_455 120.000(5) ?
Na1 Na1 Bi1 49_554 . 97_554 60.000(5) ?
Na1 Na1 Bi1 49_554 . 97_555 120.000(5) ?
Na1 Na1 Bi1 49_554 . 145_445 120.000(5) ?
Na1 Na1 Bi1 49_554 . 145_455 60.000(5) ?
Na1 Na1 Bi1 49_554 . 145_545 120.000(5) ?
Na1 Na1 Bi1 49_554 . 145_555 60.000(5) ?
Na1 Na1 Sb1 49_554 . . 0 ?
Na1 Na1 S1 49_554 . 1_455 90 ?
Na1 Na1 S1 49_554 . . 90 ?
Na1 Na1 S1 49_554 . 97_454 45.000(5) ?
Na1 Na1 S1 49_554 . 97_455 135.000(5) ?
Na1 Na1 S1 49_554 . 145_445 135.000(5) ?
Na1 Na1 S1 49_554 . 145_455 45.000(5) ?
Na1 Na1 Na1 49_555 . 97_454 120.000(5) ?
Na1 Na1 Na1 49_555 . 97_455 60.000(5) ?
Na1 Na1 Na1 49_555 . 97_554 120.000(5) ?
Na1 Na1 Na1 49_555 . 97_555 60.000(5) ?
Na1 Na1 Na1 49_555 . 145_445 120.000(5) ?
Na1 Na1 Na1 49_555 . 145_455 60.000(5) ?
Na1 Na1 Na1 49_555 . 145_545 120.000(5) ?
Na1 Na1 Na1 49_555 . 145_555 60.000(5) ?
Na1 Na1 Bi1 49_555 . . 0 ?
Na1 Na1 Bi1 49_555 . 49_544 180.0(5) ?
Na1 Na1 Bi1 49_555 . 49_545 90.000(10) ?
Na1 Na1 Bi1 49_555 . 49_554 90.000(10) ?
Na1 Na1 Bi1 49_555 . 49_555 0.0(5) ?
Na1 Na1 Bi1 49_555 . 97_454 120.000(5) ?
Na1 Na1 Bi1 49_555 . 97_455 60.000(5) ?
Na1 Na1 Bi1 49_555 . 97_554 120.000(5) ?
Na1 Na1 Bi1 49_555 . 97_555 60.000(5) ?
Na1 Na1 Bi1 49_555 . 145_445 120.000(5) ?
Na1 Na1 Bi1 49_555 . 145_455 60.000(5) ?
Na1 Na1 Bi1 49_555 . 145_545 120.000(5) ?
Na1 Na1 Bi1 49_555 . 145_555 60.000(5) ?
Na1 Na1 Sb1 49_555 . . 0 ?
Na1 Na1 S1 49_555 . 1_455 90 ?
Na1 Na1 S1 49_555 . . 90 ?
Na1 Na1 S1 49_555 . 97_454 135.000(5) ?
Na1 Na1 S1 49_555 . 97_455 45.000(5) ?
Na1 Na1 S1 49_555 . 145_445 135.000(5) ?
Na1 Na1 S1 49_555 . 145_455 45.000(5) ?
Na1 Na1 Na1 97_454 . 97_455 90.000(10) ?
Na1 Na1 Na1 97_454 . 97_554 90.000(10) ?
Na1 Na1 Na1 97_454 . 97_555 180.0(5) ?
Na1 Na1 Na1 97_454 . 145_445 60.000(5) ?
Na1 Na1 Na1 97_454 . 145_455 60.000(5) ?
Na1 Na1 Na1 97_454 . 145_545 120.000(5) ?
Na1 Na1 Na1 97_454 . 145_555 120.000(5) ?
Na1 Na1 Bi1 97_454 . . 0 ?
Na1 Na1 Bi1 97_454 . 49_544 60.000(5) ?
Na1 Na1 Bi1 97_454 . 49_545 120.000(5) ?
Na1 Na1 Bi1 97_454 . 49_554 60.000(5) ?
Na1 Na1 Bi1 97_454 . 49_555 120.000(5) ?
Na1 Na1 Bi1 97_454 . 97_454 0.0(5) ?
Na1 Na1 Bi1 97_454 . 97_455 90.000(10) ?
Na1 Na1 Bi1 97_454 . 97_554 90.000(10) ?
Na1 Na1 Bi1 97_454 . 97_555 180.0(5) ?
Na1 Na1 Bi1 97_454 . 145_445 60.000(5) ?
Na1 Na1 Bi1 97_454 . 145_455 60.000(5) ?
Na1 Na1 Bi1 97_454 . 145_545 120.000(5) ?
Na1 Na1 Bi1 97_454 . 145_555 120.000(5) ?
Na1 Na1 Sb1 97_454 . . 0 ?
Na1 Na1 S1 97_454 . 1_455 45.000(5) ?
Na1 Na1 S1 97_454 . . 135.000(5) ?
Na1 Na1 S1 97_454 . 97_454 45.000(5) ?
Na1 Na1 S1 97_454 . 97_455 135.000(5) ?
Na1 Na1 S1 97_454 . 145_445 90 ?
Na1 Na1 S1 97_454 . 145_455 90 ?
Na1 Na1 Na1 97_455 . 97_554 180.0(5) ?
Na1 Na1 Na1 97_455 . 97_555 90.000(10) ?
Na1 Na1 Na1 97_455 . 145_445 60.000(5) ?
Na1 Na1 Na1 97_455 . 145_455 60.000(5) ?
Na1 Na1 Na1 97_455 . 145_545 120.000(5) ?
Na1 Na1 Na1 97_455 . 145_555 120.000(5) ?
Na1 Na1 Bi1 97_455 . . 0 ?
Na1 Na1 Bi1 97_455 . 49_544 120.000(5) ?
Na1 Na1 Bi1 97_455 . 49_545 60.000(5) ?
Na1 Na1 Bi1 97_455 . 49_554 120.000(5) ?
Na1 Na1 Bi1 97_455 . 49_555 60.000(5) ?
Na1 Na1 Bi1 97_455 . 97_454 90.000(10) ?
Na1 Na1 Bi1 97_455 . 97_455 0.0(5) ?
Na1 Na1 Bi1 97_455 . 97_554 180.0(5) ?
Na1 Na1 Bi1 97_455 . 97_555 90.000(10) ?
Na1 Na1 Bi1 97_455 . 145_445 60.000(5) ?
Na1 Na1 Bi1 97_455 . 145_455 60.000(5) ?
Na1 Na1 Bi1 97_455 . 145_545 120.000(5) ?
Na1 Na1 Bi1 97_455 . 145_555 120.000(5) ?
Na1 Na1 Sb1 97_455 . . 0 ?
Na1 Na1 S1 97_455 . 1_455 45.000(5) ?
Na1 Na1 S1 97_455 . . 135.000(5) ?
Na1 Na1 S1 97_455 . 97_454 135.000(5) ?
Na1 Na1 S1 97_455 . 97_455 45.000(5) ?
Na1 Na1 S1 97_455 . 145_445 90 ?
Na1 Na1 S1 97_455 . 145_455 90 ?
Na1 Na1 Na1 97_554 . 97_555 90.000(10) ?
Na1 Na1 Na1 97_554 . 145_445 120.000(5) ?
Na1 Na1 Na1 97_554 . 145_455 120.000(5) ?
Na1 Na1 Na1 97_554 . 145_545 60.000(5) ?
Na1 Na1 Na1 97_554 . 145_555 60.000(5) ?
Na1 Na1 Bi1 97_554 . . 0 ?
Na1 Na1 Bi1 97_554 . 49_544 60.000(5) ?
Na1 Na1 Bi1 97_554 . 49_545 120.000(5) ?
Na1 Na1 Bi1 97_554 . 49_554 60.000(5) ?
Na1 Na1 Bi1 97_554 . 49_555 120.000(5) ?
Na1 Na1 Bi1 97_554 . 97_454 90.000(10) ?
Na1 Na1 Bi1 97_554 . 97_455 180.0(5) ?
Na1 Na1 Bi1 97_554 . 97_554 0.0(5) ?
Na1 Na1 Bi1 97_554 . 97_555 90.000(10) ?
Na1 Na1 Bi1 97_554 . 145_445 120.000(5) ?
Na1 Na1 Bi1 97_554 . 145_455 120.000(5) ?
Na1 Na1 Bi1 97_554 . 145_545 60.000(5) ?
Na1 Na1 Bi1 97_554 . 145_555 60.000(5) ?
Na1 Na1 Sb1 97_554 . . 0 ?
Na1 Na1 S1 97_554 . 1_455 135.000(5) ?
Na1 Na1 S1 97_554 . . 45.000(5) ?
Na1 Na1 S1 97_554 . 97_454 45.000(5) ?
Na1 Na1 S1 97_554 . 97_455 135.000(5) ?
Na1 Na1 S1 97_554 . 145_445 90 ?
Na1 Na1 S1 97_554 . 145_455 90 ?
Na1 Na1 Na1 97_555 . 145_445 120.000(5) ?
Na1 Na1 Na1 97_555 . 145_455 120.000(5) ?
Na1 Na1 Na1 97_555 . 145_545 60.000(5) ?
Na1 Na1 Na1 97_555 . 145_555 60.000(5) ?
Na1 Na1 Bi1 97_555 . . 0 ?
Na1 Na1 Bi1 97_555 . 49_544 120.000(5) ?
Na1 Na1 Bi1 97_555 . 49_545 60.000(5) ?
Na1 Na1 Bi1 97_555 . 49_554 120.000(5) ?
Na1 Na1 Bi1 97_555 . 49_555 60.000(5) ?
Na1 Na1 Bi1 97_555 . 97_454 180.0(5) ?
Na1 Na1 Bi1 97_555 . 97_455 90.000(10) ?
Na1 Na1 Bi1 97_555 . 97_554 90.000(10) ?
Na1 Na1 Bi1 97_555 . 97_555 0.0(5) ?
Na1 Na1 Bi1 97_555 . 145_445 120.000(5) ?
Na1 Na1 Bi1 97_555 . 145_455 120.000(5) ?
Na1 Na1 Bi1 97_555 . 145_545 60.000(5) ?
Na1 Na1 Bi1 97_555 . 145_555 60.000(5) ?
Na1 Na1 Sb1 97_555 . . 0 ?
Na1 Na1 S1 97_555 . 1_455 135.000(5) ?
Na1 Na1 S1 97_555 . . 45.000(5) ?
Na1 Na1 S1 97_555 . 97_454 135.000(5) ?
Na1 Na1 S1 97_555 . 97_455 45.000(5) ?
Na1 Na1 S1 97_555 . 145_445 90 ?
Na1 Na1 S1 97_555 . 145_455 90 ?
Na1 Na1 Na1 145_445 . 145_455 90.000(10) ?
Na1 Na1 Na1 145_445 . 145_545 90.000(10) ?
Na1 Na1 Na1 145_445 . 145_555 180.0(5) ?
Na1 Na1 Bi1 145_445 . . 0 ?
Na1 Na1 Bi1 145_445 . 49_544 60.000(5) ?
Na1 Na1 Bi1 145_445 . 49_545 60.000(5) ?
Na1 Na1 Bi1 145_445 . 49_554 120.000(5) ?
Na1 Na1 Bi1 145_445 . 49_555 120.000(5) ?
Na1 Na1 Bi1 145_445 . 97_454 60.000(5) ?
Na1 Na1 Bi1 145_445 . 97_455 60.000(5) ?
Na1 Na1 Bi1 145_445 . 97_554 120.000(5) ?
Na1 Na1 Bi1 145_445 . 97_555 120.000(5) ?
Na1 Na1 Bi1 145_445 . 145_445 0.0(5) ?
Na1 Na1 Bi1 145_445 . 145_455 90.000(10) ?
Na1 Na1 Bi1 145_445 . 145_545 90.000(10) ?
Na1 Na1 Bi1 145_445 . 145_555 180.0(5) ?
Na1 Na1 Sb1 145_445 . . 0 ?
Na1 Na1 S1 145_445 . 1_455 45.000(5) ?
Na1 Na1 S1 145_445 . . 135.000(5) ?
Na1 Na1 S1 145_445 . 97_454 90 ?
Na1 Na1 S1 145_445 . 97_455 90 ?
Na1 Na1 S1 145_445 . 145_445 45.000(5) ?
Na1 Na1 S1 145_445 . 145_455 135.000(5) ?
Na1 Na1 Na1 145_455 . 145_545 180.0(5) ?
Na1 Na1 Na1 145_455 . 145_555 90.000(10) ?
Na1 Na1 Bi1 145_455 . . 0 ?
Na1 Na1 Bi1 145_455 . 49_544 120.000(5) ?
Na1 Na1 Bi1 145_455 . 49_545 120.000(5) ?
Na1 Na1 Bi1 145_455 . 49_554 60.000(5) ?
Na1 Na1 Bi1 145_455 . 49_555 60.000(5) ?
Na1 Na1 Bi1 145_455 . 97_454 60.000(5) ?
Na1 Na1 Bi1 145_455 . 97_455 60.000(5) ?
Na1 Na1 Bi1 145_455 . 97_554 120.000(5) ?
Na1 Na1 Bi1 145_455 . 97_555 120.000(5) ?
Na1 Na1 Bi1 145_455 . 145_445 90.000(10) ?
Na1 Na1 Bi1 145_455 . 145_455 0.0(5) ?
Na1 Na1 Bi1 145_455 . 145_545 180.0(5) ?
Na1 Na1 Bi1 145_455 . 145_555 90.000(10) ?
Na1 Na1 Sb1 145_455 . . 0 ?
Na1 Na1 S1 145_455 . 1_455 45.000(5) ?
Na1 Na1 S1 145_455 . . 135.000(5) ?
Na1 Na1 S1 145_455 . 97_454 90 ?
Na1 Na1 S1 145_455 . 97_455 90 ?
Na1 Na1 S1 145_455 . 145_445 135.000(5) ?
Na1 Na1 S1 145_455 . 145_455 45.000(5) ?
Na1 Na1 Na1 145_545 . 145_555 90.000(10) ?
Na1 Na1 Bi1 145_545 . . 0 ?
Na1 Na1 Bi1 145_545 . 49_544 60.000(5) ?
Na1 Na1 Bi1 145_545 . 49_545 60.000(5) ?
Na1 Na1 Bi1 145_545 . 49_554 120.000(5) ?
Na1 Na1 Bi1 145_545 . 49_555 120.000(5) ?
Na1 Na1 Bi1 145_545 . 97_454 120.000(5) ?
Na1 Na1 Bi1 145_545 . 97_455 120.000(5) ?
Na1 Na1 Bi1 145_545 . 97_554 60.000(5) ?
Na1 Na1 Bi1 145_545 . 97_555 60.000(5) ?
Na1 Na1 Bi1 145_545 . 145_445 90.000(10) ?
Na1 Na1 Bi1 145_545 . 145_455 180.0(5) ?
Na1 Na1 Bi1 145_545 . 145_545 0.0(5) ?
Na1 Na1 Bi1 145_545 . 145_555 90.000(10) ?
Na1 Na1 Sb1 145_545 . . 0 ?
Na1 Na1 S1 145_545 . 1_455 135.000(5) ?
Na1 Na1 S1 145_545 . . 45.000(5) ?
Na1 Na1 S1 145_545 . 97_454 90 ?
Na1 Na1 S1 145_545 . 97_455 90 ?
Na1 Na1 S1 145_545 . 145_445 45.000(5) ?
Na1 Na1 S1 145_545 . 145_455 135.000(5) ?
Na1 Na1 Bi1 145_555 . . 0 ?
Na1 Na1 Bi1 145_555 . 49_544 120.000(5) ?
Na1 Na1 Bi1 145_555 . 49_545 120.000(5) ?
Na1 Na1 Bi1 145_555 . 49_554 60.000(5) ?
Na1 Na1 Bi1 145_555 . 49_555 60.000(5) ?
Na1 Na1 Bi1 145_555 . 97_454 120.000(5) ?
Na1 Na1 Bi1 145_555 . 97_455 120.000(5) ?
Na1 Na1 Bi1 145_555 . 97_554 60.000(5) ?
Na1 Na1 Bi1 145_555 . 97_555 60.000(5) ?
Na1 Na1 Bi1 145_555 . 145_445 180.0(5) ?
Na1 Na1 Bi1 145_555 . 145_455 90.000(10) ?
Na1 Na1 Bi1 145_555 . 145_545 90.000(10) ?
Na1 Na1 Bi1 145_555 . 145_555 0.0(5) ?
Na1 Na1 Sb1 145_555 . . 0 ?
Na1 Na1 S1 145_555 . 1_455 135.000(5) ?
Na1 Na1 S1 145_555 . . 45.000(5) ?
Na1 Na1 S1 145_555 . 97_454 90 ?
Na1 Na1 S1 145_555 . 97_455 90 ?
Na1 Na1 S1 145_555 . 145_445 135.000(5) ?
Na1 Na1 S1 145_555 . 145_455 45.000(5) ?
Bi1 Na1 Bi1 . . 49_544 0 ?
Bi1 Na1 Bi1 . . 49_545 0 ?
Bi1 Na1 Bi1 . . 49_554 0 ?
Bi1 Na1 Bi1 . . 49_555 0 ?
Bi1 Na1 Bi1 . . 97_454 0 ?
Bi1 Na1 Bi1 . . 97_455 0 ?
Bi1 Na1 Bi1 . . 97_554 0 ?
Bi1 Na1 Bi1 . . 97_555 0 ?
Bi1 Na1 Bi1 . . 145_445 0 ?
Bi1 Na1 Bi1 . . 145_455 0 ?
Bi1 Na1 Bi1 . . 145_545 0 ?
Bi1 Na1 Bi1 . . 145_555 0 ?
Bi1 Na1 Sb1 . . . 0 ?
Bi1 Na1 S1 . . 1_455 0 ?
Bi1 Na1 S1 . . . 0 ?
Bi1 Na1 S1 . . 97_454 0 ?
Bi1 Na1 S1 . . 97_455 0 ?
Bi1 Na1 S1 . . 145_445 0 ?
Bi1 Na1 S1 . . 145_455 0 ?
Bi1 Na1 Bi1 49_544 . 49_545 90.000(10) ?
Bi1 Na1 Bi1 49_544 . 49_554 90.000(10) ?
Bi1 Na1 Bi1 49_544 . 49_555 180.0(5) ?
Bi1 Na1 Bi1 49_544 . 97_454 60.000(5) ?
Bi1 Na1 Bi1 49_544 . 97_455 120.000(5) ?
Bi1 Na1 Bi1 49_544 . 97_554 60.000(5) ?
Bi1 Na1 Bi1 49_544 . 97_555 120.000(5) ?
Bi1 Na1 Bi1 49_544 . 145_445 60.000(5) ?
Bi1 Na1 Bi1 49_544 . 145_455 120.000(5) ?
Bi1 Na1 Bi1 49_544 . 145_545 60.000(5) ?
Bi1 Na1 Bi1 49_544 . 145_555 120.000(5) ?
Bi1 Na1 Sb1 49_544 . . 0 ?
Bi1 Na1 S1 49_544 . 1_455 90 ?
Bi1 Na1 S1 49_544 . . 90 ?
Bi1 Na1 S1 49_544 . 97_454 45.000(5) ?
Bi1 Na1 S1 49_544 . 97_455 135.000(5) ?
Bi1 Na1 S1 49_544 . 145_445 45.000(5) ?
Bi1 Na1 S1 49_544 . 145_455 135.000(5) ?
Bi1 Na1 Bi1 49_545 . 49_554 180.0(5) ?
Bi1 Na1 Bi1 49_545 . 49_555 90.000(10) ?
Bi1 Na1 Bi1 49_545 . 97_454 120.000(5) ?
Bi1 Na1 Bi1 49_545 . 97_455 60.000(5) ?
Bi1 Na1 Bi1 49_545 . 97_554 120.000(5) ?
Bi1 Na1 Bi1 49_545 . 97_555 60.000(5) ?
Bi1 Na1 Bi1 49_545 . 145_445 60.000(5) ?
Bi1 Na1 Bi1 49_545 . 145_455 120.000(5) ?
Bi1 Na1 Bi1 49_545 . 145_545 60.000(5) ?
Bi1 Na1 Bi1 49_545 . 145_555 120.000(5) ?
Bi1 Na1 Sb1 49_545 . . 0 ?
Bi1 Na1 S1 49_545 . 1_455 90 ?
Bi1 Na1 S1 49_545 . . 90 ?
Bi1 Na1 S1 49_545 . 97_454 135.000(5) ?
Bi1 Na1 S1 49_545 . 97_455 45.000(5) ?
Bi1 Na1 S1 49_545 . 145_445 45.000(5) ?
Bi1 Na1 S1 49_545 . 145_455 135.000(5) ?
Bi1 Na1 Bi1 49_554 . 49_555 90.000(10) ?
Bi1 Na1 Bi1 49_554 . 97_454 60.000(5) ?
Bi1 Na1 Bi1 49_554 . 97_455 120.000(5) ?
Bi1 Na1 Bi1 49_554 . 97_554 60.000(5) ?
Bi1 Na1 Bi1 49_554 . 97_555 120.000(5) ?
Bi1 Na1 Bi1 49_554 . 145_445 120.000(5) ?
Bi1 Na1 Bi1 49_554 . 145_455 60.000(5) ?
Bi1 Na1 Bi1 49_554 . 145_545 120.000(5) ?
Bi1 Na1 Bi1 49_554 . 145_555 60.000(5) ?
Bi1 Na1 Sb1 49_554 . . 0 ?
Bi1 Na1 S1 49_554 . 1_455 90 ?
Bi1 Na1 S1 49_554 . . 90 ?
Bi1 Na1 S1 49_554 . 97_454 45.000(5) ?
Bi1 Na1 S1 49_554 . 97_455 135.000(5) ?
Bi1 Na1 S1 49_554 . 145_445 135.000(5) ?
Bi1 Na1 S1 49_554 . 145_455 45.000(5) ?
Bi1 Na1 Bi1 49_555 . 97_454 120.000(5) ?
Bi1 Na1 Bi1 49_555 . 97_455 60.000(5) ?
Bi1 Na1 Bi1 49_555 . 97_554 120.000(5) ?
Bi1 Na1 Bi1 49_555 . 97_555 60.000(5) ?
Bi1 Na1 Bi1 49_555 . 145_445 120.000(5) ?
Bi1 Na1 Bi1 49_555 . 145_455 60.000(5) ?
Bi1 Na1 Bi1 49_555 . 145_545 120.000(5) ?
Bi1 Na1 Bi1 49_555 . 145_555 60.000(5) ?
Bi1 Na1 Sb1 49_555 . . 0 ?
Bi1 Na1 S1 49_555 . 1_455 90 ?
Bi1 Na1 S1 49_555 . . 90 ?
Bi1 Na1 S1 49_555 . 97_454 135.000(5) ?
Bi1 Na1 S1 49_555 . 97_455 45.000(5) ?
Bi1 Na1 S1 49_555 . 145_445 135.000(5) ?
Bi1 Na1 S1 49_555 . 145_455 45.000(5) ?
Bi1 Na1 Bi1 97_454 . 97_455 90.000(10) ?
Bi1 Na1 Bi1 97_454 . 97_554 90.000(10) ?
Bi1 Na1 Bi1 97_454 . 97_555 180.0(5) ?
Bi1 Na1 Bi1 97_454 . 145_445 60.000(5) ?
Bi1 Na1 Bi1 97_454 . 145_455 60.000(5) ?
Bi1 Na1 Bi1 97_454 . 145_545 120.000(5) ?
Bi1 Na1 Bi1 97_454 . 145_555 120.000(5) ?
Bi1 Na1 Sb1 97_454 . . 0 ?
Bi1 Na1 S1 97_454 . 1_455 45.000(5) ?
Bi1 Na1 S1 97_454 . . 135.000(5) ?
Bi1 Na1 S1 97_454 . 97_454 45.000(5) ?
Bi1 Na1 S1 97_454 . 97_455 135.000(5) ?
Bi1 Na1 S1 97_454 . 145_445 90 ?
Bi1 Na1 S1 97_454 . 145_455 90 ?
Bi1 Na1 Bi1 97_455 . 97_554 180.0(5) ?
Bi1 Na1 Bi1 97_455 . 97_555 90.000(10) ?
Bi1 Na1 Bi1 97_455 . 145_445 60.000(5) ?
Bi1 Na1 Bi1 97_455 . 145_455 60.000(5) ?
Bi1 Na1 Bi1 97_455 . 145_545 120.000(5) ?
Bi1 Na1 Bi1 97_455 . 145_555 120.000(5) ?
Bi1 Na1 Sb1 97_455 . . 0 ?
Bi1 Na1 S1 97_455 . 1_455 45.000(5) ?
Bi1 Na1 S1 97_455 . . 135.000(5) ?
Bi1 Na1 S1 97_455 . 97_454 135.000(5) ?
Bi1 Na1 S1 97_455 . 97_455 45.000(5) ?
Bi1 Na1 S1 97_455 . 145_445 90 ?
Bi1 Na1 S1 97_455 . 145_455 90 ?
Bi1 Na1 Bi1 97_554 . 97_555 90.000(10) ?
Bi1 Na1 Bi1 97_554 . 145_445 120.000(5) ?
Bi1 Na1 Bi1 97_554 . 145_455 120.000(5) ?
Bi1 Na1 Bi1 97_554 . 145_545 60.000(5) ?
Bi1 Na1 Bi1 97_554 . 145_555 60.000(5) ?
Bi1 Na1 Sb1 97_554 . . 0 ?
Bi1 Na1 S1 97_554 . 1_455 135.000(5) ?
Bi1 Na1 S1 97_554 . . 45.000(5) ?
Bi1 Na1 S1 97_554 . 97_454 45.000(5) ?
Bi1 Na1 S1 97_554 . 97_455 135.000(5) ?
Bi1 Na1 S1 97_554 . 145_445 90 ?
Bi1 Na1 S1 97_554 . 145_455 90 ?
Bi1 Na1 Bi1 97_555 . 145_445 120.000(5) ?
Bi1 Na1 Bi1 97_555 . 145_455 120.000(5) ?
Bi1 Na1 Bi1 97_555 . 145_545 60.000(5) ?
Bi1 Na1 Bi1 97_555 . 145_555 60.000(5) ?
Bi1 Na1 Sb1 97_555 . . 0 ?
Bi1 Na1 S1 97_555 . 1_455 135.000(5) ?
Bi1 Na1 S1 97_555 . . 45.000(5) ?
Bi1 Na1 S1 97_555 . 97_454 135.000(5) ?
Bi1 Na1 S1 97_555 . 97_455 45.000(5) ?
Bi1 Na1 S1 97_555 . 145_445 90 ?
Bi1 Na1 S1 97_555 . 145_455 90 ?
Bi1 Na1 Bi1 145_445 . 145_455 90.000(10) ?
Bi1 Na1 Bi1 145_445 . 145_545 90.000(10) ?
Bi1 Na1 Bi1 145_445 . 145_555 180.0(5) ?
Bi1 Na1 Sb1 145_445 . . 0 ?
Bi1 Na1 S1 145_445 . 1_455 45.000(5) ?
Bi1 Na1 S1 145_445 . . 135.000(5) ?
Bi1 Na1 S1 145_445 . 97_454 90 ?
Bi1 Na1 S1 145_445 . 97_455 90 ?
Bi1 Na1 S1 145_445 . 145_445 45.000(5) ?
Bi1 Na1 S1 145_445 . 145_455 135.000(5) ?
Bi1 Na1 Bi1 145_455 . 145_545 180.0(5) ?
Bi1 Na1 Bi1 145_455 . 145_555 90.000(10) ?
Bi1 Na1 Sb1 145_455 . . 0 ?
Bi1 Na1 S1 145_455 . 1_455 45.000(5) ?
Bi1 Na1 S1 145_455 . . 135.000(5) ?
Bi1 Na1 S1 145_455 . 97_454 90 ?
Bi1 Na1 S1 145_455 . 97_455 90 ?
Bi1 Na1 S1 145_455 . 145_445 135.000(5) ?
Bi1 Na1 S1 145_455 . 145_455 45.000(5) ?
Bi1 Na1 Bi1 145_545 . 145_555 90.000(10) ?
Bi1 Na1 Sb1 145_545 . . 0 ?
Bi1 Na1 S1 145_545 . 1_455 135.000(5) ?
Bi1 Na1 S1 145_545 . . 45.000(5) ?
Bi1 Na1 S1 145_545 . 97_454 90 ?
Bi1 Na1 S1 145_545 . 97_455 90 ?
Bi1 Na1 S1 145_545 . 145_445 45.000(5) ?
Bi1 Na1 S1 145_545 . 145_455 135.000(5) ?
Bi1 Na1 Sb1 145_555 . . 0 ?
Bi1 Na1 S1 145_555 . 1_455 135.000(5) ?
Bi1 Na1 S1 145_555 . . 45.000(5) ?
Bi1 Na1 S1 145_555 . 97_454 90 ?
Bi1 Na1 S1 145_555 . 97_455 90 ?
Bi1 Na1 S1 145_555 . 145_445 135.000(5) ?
Bi1 Na1 S1 145_555 . 145_455 45.000(5) ?
Sb1 Na1 S1 . . 1_455 0 ?
Sb1 Na1 S1 . . . 0 ?
Sb1 Na1 S1 . . 97_454 0 ?
Sb1 Na1 S1 . . 97_455 0 ?
Sb1 Na1 S1 . . 145_445 0 ?
Sb1 Na1 S1 . . 145_455 0 ?
S1 Na1 S1 1_455 . . 180.0(5) ?
S1 Na1 S1 1_455 . 97_454 90 ?
S1 Na1 S1 1_455 . 97_455 90 ?
S1 Na1 S1 1_455 . 145_445 90 ?
S1 Na1 S1 1_455 . 145_455 90 ?
S1 Na1 S1 . . 97_454 90 ?
S1 Na1 S1 . . 97_455 90 ?
S1 Na1 S1 . . 145_445 90 ?
S1 Na1 S1 . . 145_455 90 ?
S1 Na1 S1 97_454 . 97_455 180.0(5) ?
S1 Na1 S1 97_454 . 145_445 90 ?
S1 Na1 S1 97_454 . 145_455 90 ?
S1 Na1 S1 97_455 . 145_445 90 ?
S1 Na1 S1 97_455 . 145_455 90 ?
S1 Na1 S1 145_445 . 145_455 180.0(5) ?
Na1 Bi1 Na1 . . 49_544 0 ?
Na1 Bi1 Na1 . . 49_545 0 ?
Na1 Bi1 Na1 . . 49_554 0 ?
Na1 Bi1 Na1 . . 49_555 0 ?
Na1 Bi1 Na1 . . 97_454 0 ?
Na1 Bi1 Na1 . . 97_455 0 ?
Na1 Bi1 Na1 . . 97_554 0 ?
Na1 Bi1 Na1 . . 97_555 0 ?
Na1 Bi1 Na1 . . 145_445 0 ?
Na1 Bi1 Na1 . . 145_455 0 ?
Na1 Bi1 Na1 . . 145_545 0 ?
Na1 Bi1 Na1 . . 145_555 0 ?
Na1 Bi1 Sb1 . . . 0 ?
Na1 Bi1 S1 . . 1_455 0 ?
Na1 Bi1 S1 . . . 0 ?
Na1 Bi1 S1 . . 97_454 0 ?
Na1 Bi1 S1 . . 97_455 0 ?
Na1 Bi1 S1 . . 145_445 0 ?
Na1 Bi1 S1 . . 145_455 0 ?
Na1 Bi1 Na1 49_544 . 49_545 90.000(10) ?
Na1 Bi1 Na1 49_544 . 49_554 90.000(10) ?
Na1 Bi1 Na1 49_544 . 49_555 180.0(5) ?
Na1 Bi1 Na1 49_544 . 97_454 60.000(5) ?
Na1 Bi1 Na1 49_544 . 97_455 120.000(5) ?
Na1 Bi1 Na1 49_544 . 97_554 60.000(5) ?
Na1 Bi1 Na1 49_544 . 97_555 120.000(5) ?
Na1 Bi1 Na1 49_544 . 145_445 60.000(5) ?
Na1 Bi1 Na1 49_544 . 145_455 120.000(5) ?
Na1 Bi1 Na1 49_544 . 145_545 60.000(5) ?
Na1 Bi1 Na1 49_544 . 145_555 120.000(5) ?
Na1 Bi1 Sb1 49_544 . . 0 ?
Na1 Bi1 S1 49_544 . 1_455 90 ?
Na1 Bi1 S1 49_544 . . 90 ?
Na1 Bi1 S1 49_544 . 97_454 45.000(5) ?
Na1 Bi1 S1 49_544 . 97_455 135.000(5) ?
Na1 Bi1 S1 49_544 . 145_445 45.000(5) ?
Na1 Bi1 S1 49_544 . 145_455 135.000(5) ?
Na1 Bi1 Na1 49_545 . 49_554 180.0(5) ?
Na1 Bi1 Na1 49_545 . 49_555 90.000(10) ?
Na1 Bi1 Na1 49_545 . 97_454 120.000(5) ?
Na1 Bi1 Na1 49_545 . 97_455 60.000(5) ?
Na1 Bi1 Na1 49_545 . 97_554 120.000(5) ?
Na1 Bi1 Na1 49_545 . 97_555 60.000(5) ?
Na1 Bi1 Na1 49_545 . 145_445 60.000(5) ?
Na1 Bi1 Na1 49_545 . 145_455 120.000(5) ?
Na1 Bi1 Na1 49_545 . 145_545 60.000(5) ?
Na1 Bi1 Na1 49_545 . 145_555 120.000(5) ?
Na1 Bi1 Sb1 49_545 . . 0 ?
Na1 Bi1 S1 49_545 . 1_455 90 ?
Na1 Bi1 S1 49_545 . . 90 ?
Na1 Bi1 S1 49_545 . 97_454 135.000(5) ?
Na1 Bi1 S1 49_545 . 97_455 45.000(5) ?
Na1 Bi1 S1 49_545 . 145_445 45.000(5) ?
Na1 Bi1 S1 49_545 . 145_455 135.000(5) ?
Na1 Bi1 Na1 49_554 . 49_555 90.000(10) ?
Na1 Bi1 Na1 49_554 . 97_454 60.000(5) ?
Na1 Bi1 Na1 49_554 . 97_455 120.000(5) ?
Na1 Bi1 Na1 49_554 . 97_554 60.000(5) ?
Na1 Bi1 Na1 49_554 . 97_555 120.000(5) ?
Na1 Bi1 Na1 49_554 . 145_445 120.000(5) ?
Na1 Bi1 Na1 49_554 . 145_455 60.000(5) ?
Na1 Bi1 Na1 49_554 . 145_545 120.000(5) ?
Na1 Bi1 Na1 49_554 . 145_555 60.000(5) ?
Na1 Bi1 Sb1 49_554 . . 0 ?
Na1 Bi1 S1 49_554 . 1_455 90 ?
Na1 Bi1 S1 49_554 . . 90 ?
Na1 Bi1 S1 49_554 . 97_454 45.000(5) ?
Na1 Bi1 S1 49_554 . 97_455 135.000(5) ?
Na1 Bi1 S1 49_554 . 145_445 135.000(5) ?
Na1 Bi1 S1 49_554 . 145_455 45.000(5) ?
Na1 Bi1 Na1 49_555 . 97_454 120.000(5) ?
Na1 Bi1 Na1 49_555 . 97_455 60.000(5) ?
Na1 Bi1 Na1 49_555 . 97_554 120.000(5) ?
Na1 Bi1 Na1 49_555 . 97_555 60.000(5) ?
Na1 Bi1 Na1 49_555 . 145_445 120.000(5) ?
Na1 Bi1 Na1 49_555 . 145_455 60.000(5) ?
Na1 Bi1 Na1 49_555 . 145_545 120.000(5) ?
Na1 Bi1 Na1 49_555 . 145_555 60.000(5) ?
Na1 Bi1 Sb1 49_555 . . 0 ?
Na1 Bi1 S1 49_555 . 1_455 90 ?
Na1 Bi1 S1 49_555 . . 90 ?
Na1 Bi1 S1 49_555 . 97_454 135.000(5) ?
Na1 Bi1 S1 49_555 . 97_455 45.000(5) ?
Na1 Bi1 S1 49_555 . 145_445 135.000(5) ?
Na1 Bi1 S1 49_555 . 145_455 45.000(5) ?
Na1 Bi1 Na1 97_454 . 97_455 90.000(10) ?
Na1 Bi1 Na1 97_454 . 97_554 90.000(10) ?
Na1 Bi1 Na1 97_454 . 97_555 180.0(5) ?
Na1 Bi1 Na1 97_454 . 145_445 60.000(5) ?
Na1 Bi1 Na1 97_454 . 145_455 60.000(5) ?
Na1 Bi1 Na1 97_454 . 145_545 120.000(5) ?
Na1 Bi1 Na1 97_454 . 145_555 120.000(5) ?
Na1 Bi1 Sb1 97_454 . . 0 ?
Na1 Bi1 S1 97_454 . 1_455 45.000(5) ?
Na1 Bi1 S1 97_454 . . 135.000(5) ?
Na1 Bi1 S1 97_454 . 97_454 45.000(5) ?
Na1 Bi1 S1 97_454 . 97_455 135.000(5) ?
Na1 Bi1 S1 97_454 . 145_445 90 ?
Na1 Bi1 S1 97_454 . 145_455 90 ?
Na1 Bi1 Na1 97_455 . 97_554 180.0(5) ?
Na1 Bi1 Na1 97_455 . 97_555 90.000(10) ?
Na1 Bi1 Na1 97_455 . 145_445 60.000(5) ?
Na1 Bi1 Na1 97_455 . 145_455 60.000(5) ?
Na1 Bi1 Na1 97_455 . 145_545 120.000(5) ?
Na1 Bi1 Na1 97_455 . 145_555 120.000(5) ?
Na1 Bi1 Sb1 97_455 . . 0 ?
Na1 Bi1 S1 97_455 . 1_455 45.000(5) ?
Na1 Bi1 S1 97_455 . . 135.000(5) ?
Na1 Bi1 S1 97_455 . 97_454 135.000(5) ?
Na1 Bi1 S1 97_455 . 97_455 45.000(5) ?
Na1 Bi1 S1 97_455 . 145_445 90 ?
Na1 Bi1 S1 97_455 . 145_455 90 ?
Na1 Bi1 Na1 97_554 . 97_555 90.000(10) ?
Na1 Bi1 Na1 97_554 . 145_445 120.000(5) ?
Na1 Bi1 Na1 97_554 . 145_455 120.000(5) ?
Na1 Bi1 Na1 97_554 . 145_545 60.000(5) ?
Na1 Bi1 Na1 97_554 . 145_555 60.000(5) ?
Na1 Bi1 Sb1 97_554 . . 0 ?
Na1 Bi1 S1 97_554 . 1_455 135.000(5) ?
Na1 Bi1 S1 97_554 . . 45.000(5) ?
Na1 Bi1 S1 97_554 . 97_454 45.000(5) ?
Na1 Bi1 S1 97_554 . 97_455 135.000(5) ?
Na1 Bi1 S1 97_554 . 145_445 90 ?
Na1 Bi1 S1 97_554 . 145_455 90 ?
Na1 Bi1 Na1 97_555 . 145_445 120.000(5) ?
Na1 Bi1 Na1 97_555 . 145_455 120.000(5) ?
Na1 Bi1 Na1 97_555 . 145_545 60.000(5) ?
Na1 Bi1 Na1 97_555 . 145_555 60.000(5) ?
Na1 Bi1 Sb1 97_555 . . 0 ?
Na1 Bi1 S1 97_555 . 1_455 135.000(5) ?
Na1 Bi1 S1 97_555 . . 45.000(5) ?
Na1 Bi1 S1 97_555 . 97_454 135.000(5) ?
Na1 Bi1 S1 97_555 . 97_455 45.000(5) ?
Na1 Bi1 S1 97_555 . 145_445 90 ?
Na1 Bi1 S1 97_555 . 145_455 90 ?
Na1 Bi1 Na1 145_445 . 145_455 90.000(10) ?
Na1 Bi1 Na1 145_445 . 145_545 90.000(10) ?
Na1 Bi1 Na1 145_445 . 145_555 180.0(5) ?
Na1 Bi1 Sb1 145_445 . . 0 ?
Na1 Bi1 S1 145_445 . 1_455 45.000(5) ?
Na1 Bi1 S1 145_445 . . 135.000(5) ?
Na1 Bi1 S1 145_445 . 97_454 90 ?
Na1 Bi1 S1 145_445 . 97_455 90 ?
Na1 Bi1 S1 145_445 . 145_445 45.000(5) ?
Na1 Bi1 S1 145_445 . 145_455 135.000(5) ?
Na1 Bi1 Na1 145_455 . 145_545 180.0(5) ?
Na1 Bi1 Na1 145_455 . 145_555 90.000(10) ?
Na1 Bi1 Sb1 145_455 . . 0 ?
Na1 Bi1 S1 145_455 . 1_455 45.000(5) ?
Na1 Bi1 S1 145_455 . . 135.000(5) ?
Na1 Bi1 S1 145_455 . 97_454 90 ?
Na1 Bi1 S1 145_455 . 97_455 90 ?
Na1 Bi1 S1 145_455 . 145_445 135.000(5) ?
Na1 Bi1 S1 145_455 . 145_455 45.000(5) ?
Na1 Bi1 Na1 145_545 . 145_555 90.000(10) ?
Na1 Bi1 Sb1 145_545 . . 0 ?
Na1 Bi1 S1 145_545 . 1_455 135.000(5) ?
Na1 Bi1 S1 145_545 . . 45.000(5) ?
Na1 Bi1 S1 145_545 . 97_454 90 ?
Na1 Bi1 S1 145_545 . 97_455 90 ?
Na1 Bi1 S1 145_545 . 145_445 45.000(5) ?
Na1 Bi1 S1 145_545 . 145_455 135.000(5) ?
Na1 Bi1 Sb1 145_555 . . 0 ?
Na1 Bi1 S1 145_555 . 1_455 135.000(5) ?
Na1 Bi1 S1 145_555 . . 45.000(5) ?
Na1 Bi1 S1 145_555 . 97_454 90 ?
Na1 Bi1 S1 145_555 . 97_455 90 ?
Na1 Bi1 S1 145_555 . 145_445 135.000(5) ?
Na1 Bi1 S1 145_555 . 145_455 45.000(5) ?
Sb1 Bi1 S1 . . 1_455 0 ?
Sb1 Bi1 S1 . . . 0 ?
Sb1 Bi1 S1 . . 97_454 0 ?
Sb1 Bi1 S1 . . 97_455 0 ?
Sb1 Bi1 S1 . . 145_445 0 ?
Sb1 Bi1 S1 . . 145_455 0 ?
S1 Bi1 S1 1_455 . . 180.0(5) ?
S1 Bi1 S1 1_455 . 97_454 90 ?
S1 Bi1 S1 1_455 . 97_455 90 ?
S1 Bi1 S1 1_455 . 145_445 90 ?
S1 Bi1 S1 1_455 . 145_455 90 ?
S1 Bi1 S1 . . 97_454 90 ?
S1 Bi1 S1 . . 97_455 90 ?
S1 Bi1 S1 . . 145_445 90 ?
S1 Bi1 S1 . . 145_455 90 ?
S1 Bi1 S1 97_454 . 97_455 180.0(5) ?
S1 Bi1 S1 97_454 . 145_445 90 ?
S1 Bi1 S1 97_454 . 145_455 90 ?
S1 Bi1 S1 97_455 . 145_445 90 ?
S1 Bi1 S1 97_455 . 145_455 90 ?
S1 Bi1 S1 145_445 . 145_455 180.0(5) ?
Na1 Sb1 Bi1 . . . 0 ?
Na1 S1 Na1 . . 1_655 180.0(5) ?
Na1 S1 Na1 . . 97_554 90 ?
Na1 S1 Na1 . . 97_555 90 ?
Na1 S1 Na1 . . 145_545 90 ?
Na1 S1 Na1 . . 145_555 90 ?
Na1 S1 Bi1 . . . 0.0(5) ?
Na1 S1 Bi1 . . 1_655 180.0(5) ?
Na1 S1 Bi1 . . 97_554 90 ?
Na1 S1 Bi1 . . 97_555 90 ?
Na1 S1 Bi1 . . 145_545 90 ?
Na1 S1 Bi1 . . 145_555 90 ?
Na1 S1 Na1 1_655 . 97_554 90 ?
Na1 S1 Na1 1_655 . 97_555 90 ?
Na1 S1 Na1 1_655 . 145_545 90 ?
Na1 S1 Na1 1_655 . 145_555 90 ?
Na1 S1 Bi1 1_655 . . 180.0(5) ?
Na1 S1 Bi1 1_655 . 1_655 0.0(5) ?
Na1 S1 Bi1 1_655 . 97_554 90 ?
Na1 S1 Bi1 1_655 . 97_555 90 ?
Na1 S1 Bi1 1_655 . 145_545 90 ?
Na1 S1 Bi1 1_655 . 145_555 90 ?
Na1 S1 Na1 97_554 . 97_555 180.0(5) ?
Na1 S1 Na1 97_554 . 145_545 90 ?
Na1 S1 Na1 97_554 . 145_555 90 ?
Na1 S1 Bi1 97_554 . . 90 ?
Na1 S1 Bi1 97_554 . 1_655 90 ?
Na1 S1 Bi1 97_554 . 97_554 0.0(5) ?
Na1 S1 Bi1 97_554 . 97_555 180.0(5) ?
Na1 S1 Bi1 97_554 . 145_545 90 ?
Na1 S1 Bi1 97_554 . 145_555 90 ?
Na1 S1 Na1 97_555 . 145_545 90 ?
Na1 S1 Na1 97_555 . 145_555 90 ?
Na1 S1 Bi1 97_555 . . 90 ?
Na1 S1 Bi1 97_555 . 1_655 90 ?
Na1 S1 Bi1 97_555 . 97_554 180.0(5) ?
Na1 S1 Bi1 97_555 . 97_555 0.0(5) ?
Na1 S1 Bi1 97_555 . 145_545 90 ?
Na1 S1 Bi1 97_555 . 145_555 90 ?
Na1 S1 Na1 145_545 . 145_555 180.0(5) ?
Na1 S1 Bi1 145_545 . . 90 ?
Na1 S1 Bi1 145_545 . 1_655 90 ?
Na1 S1 Bi1 145_545 . 97_554 90 ?
Na1 S1 Bi1 145_545 . 97_555 90 ?
Na1 S1 Bi1 145_545 . 145_545 0.0(5) ?
Na1 S1 Bi1 145_545 . 145_555 180.0(5) ?
Na1 S1 Bi1 145_555 . . 90 ?
Na1 S1 Bi1 145_555 . 1_655 90 ?
Na1 S1 Bi1 145_555 . 97_554 90 ?
Na1 S1 Bi1 145_555 . 97_555 90 ?
Na1 S1 Bi1 145_555 . 145_545 180.0(5) ?
Na1 S1 Bi1 145_555 . 145_555 0.0(5) ?
Bi1 S1 Bi1 . . 1_655 180.0(5) ?
Bi1 S1 Bi1 . . 97_554 90 ?
Bi1 S1 Bi1 . . 97_555 90 ?
Bi1 S1 Bi1 . . 145_545 90 ?
Bi1 S1 Bi1 . . 145_555 90 ?
Bi1 S1 Bi1 1_655 . 97_554 90 ?
Bi1 S1 Bi1 1_655 . 97_555 90 ?
Bi1 S1 Bi1 1_655 . 145_545 90 ?
Bi1 S1 Bi1 1_655 . 145_555 90 ?
Bi1 S1 Bi1 97_554 . 97_555 180.0(5) ?
Bi1 S1 Bi1 97_554 . 145_545 90 ?
Bi1 S1 Bi1 97_554 . 145_555 90 ?
Bi1 S1 Bi1 97_555 . 145_545 90 ?
Bi1 S1 Bi1 97_555 . 145_555 90 ?
Bi1 S1 Bi1 145_545 . 145_555 180.0(5) ?

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
? ? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# 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 1864538'
loop_
_audit_author_name
_audit_author_address
'Fatimah Alahmari'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2018-08-29 deposited with the CCDC.	2019-06-13 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            'Bi1 Na2 Sb1 Se4'
_chemical_formula_weight         692.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4;2;3'
_symmetry_Int_Tables_number      225

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,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y,-x,z
38 y,x,z
39 -y,x,-z
40 y,-x,-z
41 -x,-z,y
42 x,-z,-y
43 x,z,y
44 -x,z,-y
45 -z,-y,x
46 -z,y,-x
47 z,-y,-x
48 z,y,x
49 x,y+1/2,z+1/2
50 -x,-y+1/2,z+1/2
51 -x,y+1/2,-z+1/2
52 x,-y+1/2,-z+1/2
53 z,x+1/2,y+1/2
54 z,-x+1/2,-y+1/2
55 -z,-x+1/2,y+1/2
56 -z,x+1/2,-y+1/2
57 y,z+1/2,x+1/2
58 -y,z+1/2,-x+1/2
59 y,-z+1/2,-x+1/2
60 -y,-z+1/2,x+1/2
61 y,x+1/2,-z+1/2
62 -y,-x+1/2,-z+1/2
63 y,-x+1/2,z+1/2
64 -y,x+1/2,z+1/2
65 x,z+1/2,-y+1/2
66 -x,z+1/2,y+1/2
67 -x,-z+1/2,-y+1/2
68 x,-z+1/2,y+1/2
69 z,y+1/2,-x+1/2
70 z,-y+1/2,x+1/2
71 -z,y+1/2,x+1/2
72 -z,-y+1/2,-x+1/2
73 -x,-y+1/2,-z+1/2
74 x,y+1/2,-z+1/2
75 x,-y+1/2,z+1/2
76 -x,y+1/2,z+1/2
77 -z,-x+1/2,-y+1/2
78 -z,x+1/2,y+1/2
79 z,x+1/2,-y+1/2
80 z,-x+1/2,y+1/2
81 -y,-z+1/2,-x+1/2
82 y,-z+1/2,x+1/2
83 -y,z+1/2,x+1/2
84 y,z+1/2,-x+1/2
85 -y,-x+1/2,z+1/2
86 y,x+1/2,z+1/2
87 -y,x+1/2,-z+1/2
88 y,-x+1/2,-z+1/2
89 -x,-z+1/2,y+1/2
90 x,-z+1/2,-y+1/2
91 x,z+1/2,y+1/2
92 -x,z+1/2,-y+1/2
93 -z,-y+1/2,x+1/2
94 -z,y+1/2,-x+1/2
95 z,-y+1/2,-x+1/2
96 z,y+1/2,x+1/2
97 x+1/2,y,z+1/2
98 -x+1/2,-y,z+1/2
99 -x+1/2,y,-z+1/2
100 x+1/2,-y,-z+1/2
101 z+1/2,x,y+1/2
102 z+1/2,-x,-y+1/2
103 -z+1/2,-x,y+1/2
104 -z+1/2,x,-y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
107 y+1/2,-z,-x+1/2
108 -y+1/2,-z,x+1/2
109 y+1/2,x,-z+1/2
110 -y+1/2,-x,-z+1/2
111 y+1/2,-x,z+1/2
112 -y+1/2,x,z+1/2
113 x+1/2,z,-y+1/2
114 -x+1/2,z,y+1/2
115 -x+1/2,-z,-y+1/2
116 x+1/2,-z,y+1/2
117 z+1/2,y,-x+1/2
118 z+1/2,-y,x+1/2
119 -z+1/2,y,x+1/2
120 -z+1/2,-y,-x+1/2
121 -x+1/2,-y,-z+1/2
122 x+1/2,y,-z+1/2
123 x+1/2,-y,z+1/2
124 -x+1/2,y,z+1/2
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x,y+1/2
127 z+1/2,x,-y+1/2
128 z+1/2,-x,y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,-z,x+1/2
131 -y+1/2,z,x+1/2
132 y+1/2,z,-x+1/2
133 -y+1/2,-x,z+1/2
134 y+1/2,x,z+1/2
135 -y+1/2,x,-z+1/2
136 y+1/2,-x,-z+1/2
137 -x+1/2,-z,y+1/2
138 x+1/2,-z,-y+1/2
139 x+1/2,z,y+1/2
140 -x+1/2,z,-y+1/2
141 -z+1/2,-y,x+1/2
142 -z+1/2,y,-x+1/2
143 z+1/2,-y,-x+1/2
144 z+1/2,y,x+1/2
145 x+1/2,y+1/2,z
146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
148 x+1/2,-y+1/2,-z
149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
155 y+1/2,-z+1/2,-x
156 -y+1/2,-z+1/2,x
157 y+1/2,x+1/2,-z
158 -y+1/2,-x+1/2,-z
159 y+1/2,-x+1/2,z
160 -y+1/2,x+1/2,z
161 x+1/2,z+1/2,-y
162 -x+1/2,z+1/2,y
163 -x+1/2,-z+1/2,-y
164 x+1/2,-z+1/2,y
165 z+1/2,y+1/2,-x
166 z+1/2,-y+1/2,x
167 -z+1/2,y+1/2,x
168 -z+1/2,-y+1/2,-x
169 -x+1/2,-y+1/2,-z
170 x+1/2,y+1/2,-z
171 x+1/2,-y+1/2,z
172 -x+1/2,y+1/2,z
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+1/2,y
175 z+1/2,x+1/2,-y
176 z+1/2,-x+1/2,y
177 -y+1/2,-z+1/2,-x
178 y+1/2,-z+1/2,x
179 -y+1/2,z+1/2,x
180 y+1/2,z+1/2,-x
181 -y+1/2,-x+1/2,z
182 y+1/2,x+1/2,z
183 -y+1/2,x+1/2,-z
184 y+1/2,-x+1/2,-z
185 -x+1/2,-z+1/2,y
186 x+1/2,-z+1/2,-y
187 x+1/2,z+1/2,y
188 -x+1/2,z+1/2,-y
189 -z+1/2,-y+1/2,x
190 -z+1/2,y+1/2,-x
191 z+1/2,-y+1/2,-x
192 z+1/2,y+1/2,x

_cell_length_a                   5.9648(9)
_cell_length_b                   5.9648(9)
_cell_length_c                   5.9648(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     212.22(6)


_cell_formula_units_Z            1

_cell_measurement_reflns_used    714
_cell_measurement_theta_min      11.85
_cell_measurement_theta_max      67.95
_cell_measurement_temperature    200
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.4189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             292

_exptl_absorpt_coefficient_mu    41.038
_exptl_crystal_description       block
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            metalic
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red 32'
_exptl_absorpt_correction_T_min  0.1000
_exptl_absorpt_correction_T_max  0.1762
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      200
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            813
_diffrn_reflns_theta_min         5.92
_diffrn_reflns_theta_max         34.63
_diffrn_reflns_theta_full        34.63
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_unetI/netI     0.0015
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_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          
;
The crytal structure has been solved using JANA2006.
Fractional co-ordinates and atomic displacement parameters (ADPs) 
of Sodium, Bismuth and Antimony are constrained to be equal.
In addition to harmonic ADPs, fourth order anhamonic ADP parameters for Selenium (Se1) atom
were described to describe outstanding residual electron density around the atoms.
;

_reflns_number_total             40
_reflns_number_gt                25
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_gt          0.0207
_refine_ls_R_factor_all          0.0284
_refine_ls_wR_factor_ref         0.0230
_refine_ls_goodness_of_fit_ref   1.86
_refine_ls_goodness_of_fit_gt    2.23
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         40
_refine_ls_number_parameters     5
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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
Bi -4.1077 10.2566 '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'
Sb -0.5866 1.5461 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

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



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

# 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
Na1 Na 0 0.5 0.5 Uani 0.0277(4) 4 0.5 d . . .
Sb1 Sb 0 0.5 0.5 Uani 0.0277(4) 4 0.2501 d . . .
Bi1 Bi 0 0.5 0.5 Uani 0.0277(4) 4 0.2501 d . . .
Se1 Se 0.5 0.5 0.5 Uani 0.0141(5) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
Se1 Se 0 0 0 0 0 0 0 0 0 0

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
Se1 Se -0.0117(10) 0 0 -0.0034(3) 0 -0.0034(3) 0 0 0 0 -0.0117(10) 0 -0.0034(3)
0 -0.0117(10)


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

# 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
Na1 Sb1 . . 0 ?
Na1 Bi1 . . 0 ?
Na1 Se1 . 1_455 2.9824(9) ?
Na1 Se1 . . 2.9824(9) ?
Na1 Se1 . 97_454 2.9824(9) ?
Na1 Se1 . 97_455 2.9824(9) ?
Na1 Se1 . 145_445 2.9824(9) ?
Na1 Se1 . 145_455 2.9824(9) ?
Sb1 Bi1 . . 0 ?
Bi1 Se1 . 1_455 2.9824(9) ?
Bi1 Se1 . . 2.9824(9) ?
Bi1 Se1 . 97_454 2.9824(9) ?
Bi1 Se1 . 97_455 2.9824(9) ?
Bi1 Se1 . 145_445 2.9824(9) ?
Bi1 Se1 . 145_455 2.9824(9) ?

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
Sb1 Na1 Bi1 . . . 0 ?
Sb1 Na1 Se1 . . 1_455 0 ?
Sb1 Na1 Se1 . . . 0 ?
Sb1 Na1 Se1 . . 97_454 0 ?
Sb1 Na1 Se1 . . 97_455 0 ?
Sb1 Na1 Se1 . . 145_445 0 ?
Sb1 Na1 Se1 . . 145_455 0 ?
Bi1 Na1 Se1 . . 1_455 0 ?
Bi1 Na1 Se1 . . . 0 ?
Bi1 Na1 Se1 . . 97_454 0 ?
Bi1 Na1 Se1 . . 97_455 0 ?
Bi1 Na1 Se1 . . 145_445 0 ?
Bi1 Na1 Se1 . . 145_455 0 ?
Se1 Na1 Se1 1_455 . . 180.0(5) ?
Se1 Na1 Se1 1_455 . 97_454 90 ?
Se1 Na1 Se1 1_455 . 97_455 90 ?
Se1 Na1 Se1 1_455 . 145_445 90 ?
Se1 Na1 Se1 1_455 . 145_455 90 ?
Se1 Na1 Se1 . . 97_454 90 ?
Se1 Na1 Se1 . . 97_455 90 ?
Se1 Na1 Se1 . . 145_445 90 ?
Se1 Na1 Se1 . . 145_455 90 ?
Se1 Na1 Se1 97_454 . 97_455 180.0(5) ?
Se1 Na1 Se1 97_454 . 145_445 90 ?
Se1 Na1 Se1 97_454 . 145_455 90 ?
Se1 Na1 Se1 97_455 . 145_445 90 ?
Se1 Na1 Se1 97_455 . 145_455 90 ?
Se1 Na1 Se1 145_445 . 145_455 180.0(5) ?
Na1 Sb1 Bi1 . . . 0 ?
Na1 Bi1 Sb1 . . . 0 ?
Na1 Bi1 Se1 . . 1_455 0 ?
Na1 Bi1 Se1 . . . 0 ?
Na1 Bi1 Se1 . . 97_454 0 ?
Na1 Bi1 Se1 . . 97_455 0 ?
Na1 Bi1 Se1 . . 145_445 0 ?
Na1 Bi1 Se1 . . 145_455 0 ?
Sb1 Bi1 Se1 . . 1_455 0 ?
Sb1 Bi1 Se1 . . . 0 ?
Sb1 Bi1 Se1 . . 97_454 0 ?
Sb1 Bi1 Se1 . . 97_455 0 ?
Sb1 Bi1 Se1 . . 145_445 0 ?
Sb1 Bi1 Se1 . . 145_455 0 ?
Se1 Bi1 Se1 1_455 . . 180.0(5) ?
Se1 Bi1 Se1 1_455 . 97_454 90 ?
Se1 Bi1 Se1 1_455 . 97_455 90 ?
Se1 Bi1 Se1 1_455 . 145_445 90 ?
Se1 Bi1 Se1 1_455 . 145_455 90 ?
Se1 Bi1 Se1 . . 97_454 90 ?
Se1 Bi1 Se1 . . 97_455 90 ?
Se1 Bi1 Se1 . . 145_445 90 ?
Se1 Bi1 Se1 . . 145_455 90 ?
Se1 Bi1 Se1 97_454 . 97_455 180.0(5) ?
Se1 Bi1 Se1 97_454 . 145_445 90 ?
Se1 Bi1 Se1 97_454 . 145_455 90 ?
Se1 Bi1 Se1 97_455 . 145_445 90 ?
Se1 Bi1 Se1 97_455 . 145_455 90 ?
Se1 Bi1 Se1 145_445 . 145_455 180.0(5) ?
Na1 Se1 Na1 . . 1_655 180.0(5) ?
Na1 Se1 Na1 . . 97_554 90 ?
Na1 Se1 Na1 . . 97_555 90 ?
Na1 Se1 Na1 . . 145_545 90 ?
Na1 Se1 Na1 . . 145_555 90 ?
Na1 Se1 Bi1 . . . 0.0(5) ?
Na1 Se1 Bi1 . . 1_655 180.0(5) ?
Na1 Se1 Bi1 . . 97_554 90 ?
Na1 Se1 Bi1 . . 97_555 90 ?
Na1 Se1 Bi1 . . 145_545 90 ?
Na1 Se1 Bi1 . . 145_555 90 ?
Na1 Se1 Na1 1_655 . 97_554 90 ?
Na1 Se1 Na1 1_655 . 97_555 90 ?
Na1 Se1 Na1 1_655 . 145_545 90 ?
Na1 Se1 Na1 1_655 . 145_555 90 ?
Na1 Se1 Bi1 1_655 . . 180.0(5) ?
Na1 Se1 Bi1 1_655 . 1_655 0.0(5) ?
Na1 Se1 Bi1 1_655 . 97_554 90 ?
Na1 Se1 Bi1 1_655 . 97_555 90 ?
Na1 Se1 Bi1 1_655 . 145_545 90 ?
Na1 Se1 Bi1 1_655 . 145_555 90 ?
Na1 Se1 Na1 97_554 . 97_555 180.0(5) ?
Na1 Se1 Na1 97_554 . 145_545 90 ?
Na1 Se1 Na1 97_554 . 145_555 90 ?
Na1 Se1 Bi1 97_554 . . 90 ?
Na1 Se1 Bi1 97_554 . 1_655 90 ?
Na1 Se1 Bi1 97_554 . 97_554 0.0(5) ?
Na1 Se1 Bi1 97_554 . 97_555 180.0(5) ?
Na1 Se1 Bi1 97_554 . 145_545 90 ?
Na1 Se1 Bi1 97_554 . 145_555 90 ?
Na1 Se1 Na1 97_555 . 145_545 90 ?
Na1 Se1 Na1 97_555 . 145_555 90 ?
Na1 Se1 Bi1 97_555 . . 90 ?
Na1 Se1 Bi1 97_555 . 1_655 90 ?
Na1 Se1 Bi1 97_555 . 97_554 180.0(5) ?
Na1 Se1 Bi1 97_555 . 97_555 0.0(5) ?
Na1 Se1 Bi1 97_555 . 145_545 90 ?
Na1 Se1 Bi1 97_555 . 145_555 90 ?
Na1 Se1 Na1 145_545 . 145_555 180.0(5) ?
Na1 Se1 Bi1 145_545 . . 90 ?
Na1 Se1 Bi1 145_545 . 1_655 90 ?
Na1 Se1 Bi1 145_545 . 97_554 90 ?
Na1 Se1 Bi1 145_545 . 97_555 90 ?
Na1 Se1 Bi1 145_545 . 145_545 0.0(5) ?
Na1 Se1 Bi1 145_545 . 145_555 180.0(5) ?
Na1 Se1 Bi1 145_555 . . 90 ?
Na1 Se1 Bi1 145_555 . 1_655 90 ?
Na1 Se1 Bi1 145_555 . 97_554 90 ?
Na1 Se1 Bi1 145_555 . 97_555 90 ?
Na1 Se1 Bi1 145_555 . 145_545 180.0(5) ?
Na1 Se1 Bi1 145_555 . 145_555 0.0(5) ?
Bi1 Se1 Bi1 . . 1_655 180.0(5) ?
Bi1 Se1 Bi1 . . 97_554 90 ?
Bi1 Se1 Bi1 . . 97_555 90 ?
Bi1 Se1 Bi1 . . 145_545 90 ?
Bi1 Se1 Bi1 . . 145_555 90 ?
Bi1 Se1 Bi1 1_655 . 97_554 90 ?
Bi1 Se1 Bi1 1_655 . 97_555 90 ?
Bi1 Se1 Bi1 1_655 . 145_545 90 ?
Bi1 Se1 Bi1 1_655 . 145_555 90 ?
Bi1 Se1 Bi1 97_554 . 97_555 180.0(5) ?
Bi1 Se1 Bi1 97_554 . 145_545 90 ?
Bi1 Se1 Bi1 97_554 . 145_555 90 ?
Bi1 Se1 Bi1 97_555 . 145_545 90 ?
Bi1 Se1 Bi1 97_555 . 145_555 90 ?
Bi1 Se1 Bi1 145_545 . 145_555 180.0(5) ?


# start Validation Reply Form
_vrf_PLAT924_I                   
;
PROBLEM: The Reported and Calculated Rho(min) Differ by . 23.96 eA-3
RESPONSE: Fourth order anharmonic ADP parameters are described for the Selenium (Se1) atom.
The contribution of the atomic displacement parameters comes from both
second and fourth order terms.
PLATON does not use this parameter to calculate the structural model.
;
_vrf_PLAT925_I                   
;
PROBLEM: The Reported and Calculated Rho(max) Differ by . 3.78 eA-3
RESPONSE: see response _vrf_PLAT924_I
;
_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Resid. Dens. 0.62A From Se1 4.27 eA-3
RESPONSE: see response _vrf_PLAT924_I
;
_vrf_PLAT972_I                   
;
PROBLEM: Check Calcd Resid. Dens. 0.00A From Se1 -24.26 eA-3
RESPONSE: see response _vrf_PLAT924_I
;
_vrf_PLAT974_I                   
;
PROBLEM: Check Calcd Negative Resid. Density on Bi1 -9.86 eA-3
RESPONSE: see response _vrf_PLAT924_I
;
# 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 1864539'
loop_
_audit_author_name
_audit_author_address
'Fatimah Alahmari'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2018-08-29 deposited with the CCDC.	2019-06-13 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            'Bi1 Na2 Sb1 Te4'
_chemical_formula_weight         887.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4;2;3'
_symmetry_Int_Tables_number      225

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,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y,-x,z
38 y,x,z
39 -y,x,-z
40 y,-x,-z
41 -x,-z,y
42 x,-z,-y
43 x,z,y
44 -x,z,-y
45 -z,-y,x
46 -z,y,-x
47 z,-y,-x
48 z,y,x
49 x,y+1/2,z+1/2
50 -x,-y+1/2,z+1/2
51 -x,y+1/2,-z+1/2
52 x,-y+1/2,-z+1/2
53 z,x+1/2,y+1/2
54 z,-x+1/2,-y+1/2
55 -z,-x+1/2,y+1/2
56 -z,x+1/2,-y+1/2
57 y,z+1/2,x+1/2
58 -y,z+1/2,-x+1/2
59 y,-z+1/2,-x+1/2
60 -y,-z+1/2,x+1/2
61 y,x+1/2,-z+1/2
62 -y,-x+1/2,-z+1/2
63 y,-x+1/2,z+1/2
64 -y,x+1/2,z+1/2
65 x,z+1/2,-y+1/2
66 -x,z+1/2,y+1/2
67 -x,-z+1/2,-y+1/2
68 x,-z+1/2,y+1/2
69 z,y+1/2,-x+1/2
70 z,-y+1/2,x+1/2
71 -z,y+1/2,x+1/2
72 -z,-y+1/2,-x+1/2
73 -x,-y+1/2,-z+1/2
74 x,y+1/2,-z+1/2
75 x,-y+1/2,z+1/2
76 -x,y+1/2,z+1/2
77 -z,-x+1/2,-y+1/2
78 -z,x+1/2,y+1/2
79 z,x+1/2,-y+1/2
80 z,-x+1/2,y+1/2
81 -y,-z+1/2,-x+1/2
82 y,-z+1/2,x+1/2
83 -y,z+1/2,x+1/2
84 y,z+1/2,-x+1/2
85 -y,-x+1/2,z+1/2
86 y,x+1/2,z+1/2
87 -y,x+1/2,-z+1/2
88 y,-x+1/2,-z+1/2
89 -x,-z+1/2,y+1/2
90 x,-z+1/2,-y+1/2
91 x,z+1/2,y+1/2
92 -x,z+1/2,-y+1/2
93 -z,-y+1/2,x+1/2
94 -z,y+1/2,-x+1/2
95 z,-y+1/2,-x+1/2
96 z,y+1/2,x+1/2
97 x+1/2,y,z+1/2
98 -x+1/2,-y,z+1/2
99 -x+1/2,y,-z+1/2
100 x+1/2,-y,-z+1/2
101 z+1/2,x,y+1/2
102 z+1/2,-x,-y+1/2
103 -z+1/2,-x,y+1/2
104 -z+1/2,x,-y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
107 y+1/2,-z,-x+1/2
108 -y+1/2,-z,x+1/2
109 y+1/2,x,-z+1/2
110 -y+1/2,-x,-z+1/2
111 y+1/2,-x,z+1/2
112 -y+1/2,x,z+1/2
113 x+1/2,z,-y+1/2
114 -x+1/2,z,y+1/2
115 -x+1/2,-z,-y+1/2
116 x+1/2,-z,y+1/2
117 z+1/2,y,-x+1/2
118 z+1/2,-y,x+1/2
119 -z+1/2,y,x+1/2
120 -z+1/2,-y,-x+1/2
121 -x+1/2,-y,-z+1/2
122 x+1/2,y,-z+1/2
123 x+1/2,-y,z+1/2
124 -x+1/2,y,z+1/2
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x,y+1/2
127 z+1/2,x,-y+1/2
128 z+1/2,-x,y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,-z,x+1/2
131 -y+1/2,z,x+1/2
132 y+1/2,z,-x+1/2
133 -y+1/2,-x,z+1/2
134 y+1/2,x,z+1/2
135 -y+1/2,x,-z+1/2
136 y+1/2,-x,-z+1/2
137 -x+1/2,-z,y+1/2
138 x+1/2,-z,-y+1/2
139 x+1/2,z,y+1/2
140 -x+1/2,z,-y+1/2
141 -z+1/2,-y,x+1/2
142 -z+1/2,y,-x+1/2
143 z+1/2,-y,-x+1/2
144 z+1/2,y,x+1/2
145 x+1/2,y+1/2,z
146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
148 x+1/2,-y+1/2,-z
149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
155 y+1/2,-z+1/2,-x
156 -y+1/2,-z+1/2,x
157 y+1/2,x+1/2,-z
158 -y+1/2,-x+1/2,-z
159 y+1/2,-x+1/2,z
160 -y+1/2,x+1/2,z
161 x+1/2,z+1/2,-y
162 -x+1/2,z+1/2,y
163 -x+1/2,-z+1/2,-y
164 x+1/2,-z+1/2,y
165 z+1/2,y+1/2,-x
166 z+1/2,-y+1/2,x
167 -z+1/2,y+1/2,x
168 -z+1/2,-y+1/2,-x
169 -x+1/2,-y+1/2,-z
170 x+1/2,y+1/2,-z
171 x+1/2,-y+1/2,z
172 -x+1/2,y+1/2,z
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+1/2,y
175 z+1/2,x+1/2,-y
176 z+1/2,-x+1/2,y
177 -y+1/2,-z+1/2,-x
178 y+1/2,-z+1/2,x
179 -y+1/2,z+1/2,x
180 y+1/2,z+1/2,-x
181 -y+1/2,-x+1/2,z
182 y+1/2,x+1/2,z
183 -y+1/2,x+1/2,-z
184 y+1/2,-x+1/2,-z
185 -x+1/2,-z+1/2,y
186 x+1/2,-z+1/2,-y
187 x+1/2,z+1/2,y
188 -x+1/2,z+1/2,-y
189 -z+1/2,-y+1/2,x
190 -z+1/2,y+1/2,-x
191 z+1/2,-y+1/2,-x
192 z+1/2,y+1/2,x

_cell_length_a                   6.3315(5)
_cell_length_b                   6.3315(5)
_cell_length_c                   6.3315(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     253.82(3)


_cell_formula_units_Z            1

_cell_measurement_reflns_used    1410
_cell_measurement_theta_min      11.17
_cell_measurement_theta_max      69.90
_cell_measurement_temperature    150
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.8037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             364

_exptl_absorpt_coefficient_mu    31.593
_exptl_crystal_description       block
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            grey
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red 32'
_exptl_absorpt_correction_T_min  0.1361
_exptl_absorpt_correction_T_max  0.2220
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      150
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            938
_diffrn_reflns_theta_min         5.6
_diffrn_reflns_theta_max         34.3
_diffrn_reflns_theta_full        34.3
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0015
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_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          
;
The crytal structure has been solved using JANA2006.
Fractional co-ordinates and atomic displacement parameters (ADPs) 
of Sodium, Bismuth and Antimony are constrained to be equal.
In addition to harmonic ADPs, fourth order anhamonic ADP parameters for all atoms
were described to describe outstanding residual electron density around the atoms.
;

_reflns_number_total             46
_reflns_number_gt                46
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_gt          0.0181
_refine_ls_R_factor_all          0.0173
_refine_ls_wR_factor_ref         0.0181
_refine_ls_goodness_of_fit_ref   1.66
_refine_ls_goodness_of_fit_gt    1.66
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         46
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_number_constraints    6
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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
Bi -4.2604 10.7314 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0374 0.0259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sb -0.5562 1.5826 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.4913 1.7143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

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



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

# 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
Na1 Na 0 0.5 0.5 Uani 0.0214(4) 4 0.5 d . . .
Sb1 Sb 0 0.5 0.5 Uani 0.0214(4) 4 0.2501 d . . .
Bi1 Bi 0 0.5 0.5 Uani 0.0214(4) 4 0.2501 d . . .
Te1 Te 0.5 0.5 0.5 Uani 0.0168(4) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
Na1 Na 0 0 0 0 0 0 0 0 0 0
Sb1 Sb 0 0 0 0 0 0 0 0 0 0
Bi1 Bi 0 0 0 0 0 0 0 0 0 0
Te1 Te 0 0 0 0 0 0 0 0 0 0

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
Na1 Na -0.0057(5) 0 0 -0.0011(2) 0 -0.0011(2) 0 0 0 0 -0.0057(5) 0 -0.0011(2) 0
-0.0057(5)
Sb1 Sb -0.0057(5) 0 0 -0.0011(2) 0 -0.0011(2) 0 0 0 0 -0.0057(5) 0 -0.0011(2) 0
-0.0057(5)
Bi1 Bi -0.0057(5) 0 0 -0.0011(2) 0 -0.0011(2) 0 0 0 0 -0.0057(5) 0 -0.0011(2) 0
-0.0057(5)
Te1 Te -0.0043(4) 0 0 -0.00152(16) 0 -0.00152(16) 0 0 0 0 -0.0043(4) 0
-0.00152(16) 0 -0.0043(4)


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

# 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
Na1 Sb1 . . 0 ?
Na1 Bi1 . . 0 ?
Na1 Te1 . 1_455 3.1658(5) ?
Na1 Te1 . . 3.1658(5) ?
Na1 Te1 . 97_454 3.1658(5) ?
Na1 Te1 . 97_455 3.1658(5) ?
Na1 Te1 . 145_445 3.1658(5) ?
Na1 Te1 . 145_455 3.1658(5) ?
Sb1 Bi1 . . 0 ?
Bi1 Te1 . 1_455 3.1658(5) ?
Bi1 Te1 . . 3.1658(5) ?
Bi1 Te1 . 97_454 3.1658(5) ?
Bi1 Te1 . 97_455 3.1658(5) ?
Bi1 Te1 . 145_445 3.1658(5) ?
Bi1 Te1 . 145_455 3.1658(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Sb1 Na1 Bi1 . . . 0 ?
Sb1 Na1 Te1 . . 1_455 0 ?
Sb1 Na1 Te1 . . . 0 ?
Sb1 Na1 Te1 . . 97_454 0 ?
Sb1 Na1 Te1 . . 97_455 0 ?
Sb1 Na1 Te1 . . 145_445 0 ?
Sb1 Na1 Te1 . . 145_455 0 ?
Bi1 Na1 Te1 . . 1_455 0 ?
Bi1 Na1 Te1 . . . 0 ?
Bi1 Na1 Te1 . . 97_454 0 ?
Bi1 Na1 Te1 . . 97_455 0 ?
Bi1 Na1 Te1 . . 145_445 0 ?
Bi1 Na1 Te1 . . 145_455 0 ?
Te1 Na1 Te1 1_455 . . 180.0(5) ?
Te1 Na1 Te1 1_455 . 97_454 90 ?
Te1 Na1 Te1 1_455 . 97_455 90 ?
Te1 Na1 Te1 1_455 . 145_445 90 ?
Te1 Na1 Te1 1_455 . 145_455 90 ?
Te1 Na1 Te1 . . 97_454 90 ?
Te1 Na1 Te1 . . 97_455 90 ?
Te1 Na1 Te1 . . 145_445 90 ?
Te1 Na1 Te1 . . 145_455 90 ?
Te1 Na1 Te1 97_454 . 97_455 180.0(5) ?
Te1 Na1 Te1 97_454 . 145_445 90 ?
Te1 Na1 Te1 97_454 . 145_455 90 ?
Te1 Na1 Te1 97_455 . 145_445 90 ?
Te1 Na1 Te1 97_455 . 145_455 90 ?
Te1 Na1 Te1 145_445 . 145_455 180.0(5) ?
Na1 Sb1 Bi1 . . . 0 ?
Na1 Bi1 Sb1 . . . 0 ?
Na1 Bi1 Te1 . . 1_455 0 ?
Na1 Bi1 Te1 . . . 0 ?
Na1 Bi1 Te1 . . 97_454 0 ?
Na1 Bi1 Te1 . . 97_455 0 ?
Na1 Bi1 Te1 . . 145_445 0 ?
Na1 Bi1 Te1 . . 145_455 0 ?
Sb1 Bi1 Te1 . . 1_455 0 ?
Sb1 Bi1 Te1 . . . 0 ?
Sb1 Bi1 Te1 . . 97_454 0 ?
Sb1 Bi1 Te1 . . 97_455 0 ?
Sb1 Bi1 Te1 . . 145_445 0 ?
Sb1 Bi1 Te1 . . 145_455 0 ?
Te1 Bi1 Te1 1_455 . . 180.0(5) ?
Te1 Bi1 Te1 1_455 . 97_454 90 ?
Te1 Bi1 Te1 1_455 . 97_455 90 ?
Te1 Bi1 Te1 1_455 . 145_445 90 ?
Te1 Bi1 Te1 1_455 . 145_455 90 ?
Te1 Bi1 Te1 . . 97_454 90 ?
Te1 Bi1 Te1 . . 97_455 90 ?
Te1 Bi1 Te1 . . 145_445 90 ?
Te1 Bi1 Te1 . . 145_455 90 ?
Te1 Bi1 Te1 97_454 . 97_455 180.0(5) ?
Te1 Bi1 Te1 97_454 . 145_445 90 ?
Te1 Bi1 Te1 97_454 . 145_455 90 ?
Te1 Bi1 Te1 97_455 . 145_445 90 ?
Te1 Bi1 Te1 97_455 . 145_455 90 ?
Te1 Bi1 Te1 145_445 . 145_455 180.0(5) ?
Na1 Te1 Na1 . . 1_655 180.0(5) ?
Na1 Te1 Na1 . . 97_554 90 ?
Na1 Te1 Na1 . . 97_555 90 ?
Na1 Te1 Na1 . . 145_545 90 ?
Na1 Te1 Na1 . . 145_555 90 ?
Na1 Te1 Bi1 . . . 0.0(5) ?
Na1 Te1 Bi1 . . 1_655 180.0(5) ?
Na1 Te1 Bi1 . . 97_554 90 ?
Na1 Te1 Bi1 . . 97_555 90 ?
Na1 Te1 Bi1 . . 145_545 90 ?
Na1 Te1 Bi1 . . 145_555 90 ?
Na1 Te1 Na1 1_655 . 97_554 90 ?
Na1 Te1 Na1 1_655 . 97_555 90 ?
Na1 Te1 Na1 1_655 . 145_545 90 ?
Na1 Te1 Na1 1_655 . 145_555 90 ?
Na1 Te1 Bi1 1_655 . . 180.0(5) ?
Na1 Te1 Bi1 1_655 . 1_655 0.0(5) ?
Na1 Te1 Bi1 1_655 . 97_554 90 ?
Na1 Te1 Bi1 1_655 . 97_555 90 ?
Na1 Te1 Bi1 1_655 . 145_545 90 ?
Na1 Te1 Bi1 1_655 . 145_555 90 ?
Na1 Te1 Na1 97_554 . 97_555 180.0(5) ?
Na1 Te1 Na1 97_554 . 145_545 90 ?
Na1 Te1 Na1 97_554 . 145_555 90 ?
Na1 Te1 Bi1 97_554 . . 90 ?
Na1 Te1 Bi1 97_554 . 1_655 90 ?
Na1 Te1 Bi1 97_554 . 97_554 0.0(5) ?
Na1 Te1 Bi1 97_554 . 97_555 180.0(5) ?
Na1 Te1 Bi1 97_554 . 145_545 90 ?
Na1 Te1 Bi1 97_554 . 145_555 90 ?
Na1 Te1 Na1 97_555 . 145_545 90 ?
Na1 Te1 Na1 97_555 . 145_555 90 ?
Na1 Te1 Bi1 97_555 . . 90 ?
Na1 Te1 Bi1 97_555 . 1_655 90 ?
Na1 Te1 Bi1 97_555 . 97_554 180.0(5) ?
Na1 Te1 Bi1 97_555 . 97_555 0.0(5) ?
Na1 Te1 Bi1 97_555 . 145_545 90 ?
Na1 Te1 Bi1 97_555 . 145_555 90 ?
Na1 Te1 Na1 145_545 . 145_555 180.0(5) ?
Na1 Te1 Bi1 145_545 . . 90 ?
Na1 Te1 Bi1 145_545 . 1_655 90 ?
Na1 Te1 Bi1 145_545 . 97_554 90 ?
Na1 Te1 Bi1 145_545 . 97_555 90 ?
Na1 Te1 Bi1 145_545 . 145_545 0.0(5) ?
Na1 Te1 Bi1 145_545 . 145_555 180.0(5) ?
Na1 Te1 Bi1 145_555 . . 90 ?
Na1 Te1 Bi1 145_555 . 1_655 90 ?
Na1 Te1 Bi1 145_555 . 97_554 90 ?
Na1 Te1 Bi1 145_555 . 97_555 90 ?
Na1 Te1 Bi1 145_555 . 145_545 180.0(5) ?
Na1 Te1 Bi1 145_555 . 145_555 0.0(5) ?
Bi1 Te1 Bi1 . . 1_655 180.0(5) ?
Bi1 Te1 Bi1 . . 97_554 90 ?
Bi1 Te1 Bi1 . . 97_555 90 ?
Bi1 Te1 Bi1 . . 145_545 90 ?
Bi1 Te1 Bi1 . . 145_555 90 ?
Bi1 Te1 Bi1 1_655 . 97_554 90 ?
Bi1 Te1 Bi1 1_655 . 97_555 90 ?
Bi1 Te1 Bi1 1_655 . 145_545 90 ?
Bi1 Te1 Bi1 1_655 . 145_555 90 ?
Bi1 Te1 Bi1 97_554 . 97_555 180.0(5) ?
Bi1 Te1 Bi1 97_554 . 145_545 90 ?
Bi1 Te1 Bi1 97_554 . 145_555 90 ?
Bi1 Te1 Bi1 97_555 . 145_545 90 ?
Bi1 Te1 Bi1 97_555 . 145_555 90 ?
Bi1 Te1 Bi1 145_545 . 145_555 180.0(5) ?


# start Validation Reply Form
_vrf_PLAT924_I                   
;
PROBLEM: The Reported and Calculated Rho(min) Differ by . 23.42 eA-3
RESPONSE: Fourth order anharmonic ADP parameters are described for all atoms.
The contribution of the atomic displacement parameters comes from both
second and fourth order terms.
PLATON does not use this parameter to calculate the structural model.
;
_vrf_PLAT925_I                   
;
PROBLEM: The Reported and Calculated Rho(max) Differ by . 3.81 eA-3
RESPONSE: see response _vrf_PLAT924_I
;
_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Resid. Dens. 0.60A From Te1 4.52 eA-3
RESPONSE: see response _vrf_PLAT924_I
;
_vrf_PLAT972_I                   
;
PROBLEM: Check Calcd Resid. Dens. 0.00A From Te1 -23.69 eA-3
RESPONSE: see response _vrf_PLAT924_I
;
_vrf_PLAT974_I                   
;
PROBLEM: Check Calcd Negative Resid. Density on Bi1 -15.43 eA-3
RESPONSE: see response _vrf_PLAT924_I
;
# end Validation Reply Form

