#------------------------------------------------------------------------------
#$Date: 2021-07-07 01:25:53 +0300 (Wed, 07 Jul 2021) $
#$Revision: 267302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003986.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4003986
loop_
_publ_author_name
'Routledge, Kieran'
'Vir, Praveen'
'Cook, Nicholas'
'Murgatroyd, Philip A. E.'
'Ahmed, Sheikh J.'
'Savvin, Stanislav N.'
'Claridge, John B.'
'Alaria, Jonathan'
_publ_section_title
;
 Mode Crystallography Analysis through the Structural Phase Transition and
 Magnetic Critical Behavior of the Lacunar Spinel GaMo4Se8
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01448
_journal_year                    2021
_chemical_formula_analytical     N/A
_chemical_formula_iupac          GaMo4Se8
_chemical_formula_moiety         'Ga Mo4 Se8'
_chemical_formula_structural     GaMo4Se8
_chemical_formula_sum            'Ga Mo4 Se8'
_chemical_formula_weight         1085.2
_chemical_name_common            GaMo4Se8
_chemical_name_systematic        GaMo4Se8
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1608(6)
_cell_length_b                   10.1608(6)
_cell_length_c                   10.1608(6)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      3.45
_cell_volume                     1049.02(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0058
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3052
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    34.882
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.871
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
'  58 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.00047(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_gt    1.19
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_number_constraints    0
_refine_ls_number_parameters     13
_refine_ls_number_reflns         137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0086
_refine_ls_R_factor_gt           0.0086
_refine_ls_shift/su_max          0.0077
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0136
_refine_ls_wR_factor_ref         0.0136
_reflns_number_gt                137
_reflns_number_total             137
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cm1c01448_si_010.cif
_cod_data_source_block           I
_cod_original_cell_volume        1049.02(19)
_cod_original_formula_sum        'Ga1 Mo4 Se8'
_cod_database_code               4003986
_publcif_datablock.id            {c86161e8-ac78-45c8-8321-f8470006b803}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
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+1/2,z+1/2
26 -x,-y+1/2,z+1/2
27 -x,y+1/2,-z+1/2
28 x,-y+1/2,-z+1/2
29 z,x+1/2,y+1/2
30 z,-x+1/2,-y+1/2
31 -z,-x+1/2,y+1/2
32 -z,x+1/2,-y+1/2
33 y,z+1/2,x+1/2
34 -y,z+1/2,-x+1/2
35 y,-z+1/2,-x+1/2
36 -y,-z+1/2,x+1/2
37 y,x+1/2,z+1/2
38 -y,-x+1/2,z+1/2
39 y,-x+1/2,-z+1/2
40 -y,x+1/2,-z+1/2
41 x,z+1/2,y+1/2
42 -x,z+1/2,-y+1/2
43 -x,-z+1/2,y+1/2
44 x,-z+1/2,-y+1/2
45 z,y+1/2,x+1/2
46 z,-y+1/2,-x+1/2
47 -z,y+1/2,-x+1/2
48 -z,-y+1/2,x+1/2
49 x+1/2,y,z+1/2
50 -x+1/2,-y,z+1/2
51 -x+1/2,y,-z+1/2
52 x+1/2,-y,-z+1/2
53 z+1/2,x,y+1/2
54 z+1/2,-x,-y+1/2
55 -z+1/2,-x,y+1/2
56 -z+1/2,x,-y+1/2
57 y+1/2,z,x+1/2
58 -y+1/2,z,-x+1/2
59 y+1/2,-z,-x+1/2
60 -y+1/2,-z,x+1/2
61 y+1/2,x,z+1/2
62 -y+1/2,-x,z+1/2
63 y+1/2,-x,-z+1/2
64 -y+1/2,x,-z+1/2
65 x+1/2,z,y+1/2
66 -x+1/2,z,-y+1/2
67 -x+1/2,-z,y+1/2
68 x+1/2,-z,-y+1/2
69 z+1/2,y,x+1/2
70 z+1/2,-y,-x+1/2
71 -z+1/2,y,-x+1/2
72 -z+1/2,-y,x+1/2
73 x+1/2,y+1/2,z
74 -x+1/2,-y+1/2,z
75 -x+1/2,y+1/2,-z
76 x+1/2,-y+1/2,-z
77 z+1/2,x+1/2,y
78 z+1/2,-x+1/2,-y
79 -z+1/2,-x+1/2,y
80 -z+1/2,x+1/2,-y
81 y+1/2,z+1/2,x
82 -y+1/2,z+1/2,-x
83 y+1/2,-z+1/2,-x
84 -y+1/2,-z+1/2,x
85 y+1/2,x+1/2,z
86 -y+1/2,-x+1/2,z
87 y+1/2,-x+1/2,-z
88 -y+1/2,x+1/2,-z
89 x+1/2,z+1/2,y
90 -x+1/2,z+1/2,-y
91 -x+1/2,-z+1/2,y
92 x+1/2,-z+1/2,-y
93 z+1/2,y+1/2,x
94 z+1/2,-y+1/2,-x
95 -z+1/2,y+1/2,-x
96 -z+1/2,-y+1/2,x
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
Mo1 Mo 0.39925(3) 0.39925(3) 0.39925(3) Uani 0.00344(10) 16 1 d . . .
Se1 Se 0.63624(5) 0.63624(5) 0.63624(5) Uani 0.00467(14) 16 1 d . . .
Se2 Se 0.13655(5) 0.13655(5) 0.13655(5) Uani 0.00316(14) 16 1 d . . .
Ga1 Ga 0 0 0 Uiso 0.0049(3) 4 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
Mo1 Mo 0.00344(18) 0.00344(18) 0.00344(18) 0.00006(13) 0.00006(13) 0.00006(13)
Se1 Se 0.0047(2) 0.0047(2) 0.0047(2) -0.00026(14) -0.00026(14) -0.00026(14)
Se2 Se 0.0032(2) 0.0032(2) 0.0032(2) -0.00004(14) -0.00004(14) -0.00004(14)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga 0.2307 1.6083 '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'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
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
Mo1 Mo1 Mo1 2_665 . 3_656 60.000(12) ?
Mo1 Mo1 Mo1 2_665 . 4_566 60.000(12) ?
Mo1 Mo1 Se2 2_665 . 74_555 100.910(16) ?
Mo1 Mo1 Se2 2_665 . 51_555 142.088(18) ?
Mo1 Mo1 Se2 2_665 . 28_555 142.088(18) ?
Mo1 Mo1 Se1 2_665 . 2_665 101.958(17) ?
Mo1 Mo1 Se1 2_665 . 3_656 53.973(15) ?
Mo1 Mo1 Se1 2_665 . 4_566 53.973(15) ?
Mo1 Mo1 Mo1 3_656 . 4_566 60.000(12) ?
Mo1 Mo1 Se2 3_656 . 74_555 142.088(18) ?
Mo1 Mo1 Se2 3_656 . 51_555 100.910(16) ?
Mo1 Mo1 Se2 3_656 . 28_555 142.088(18) ?
Mo1 Mo1 Se1 3_656 . 2_665 53.973(15) ?
Mo1 Mo1 Se1 3_656 . 3_656 101.958(17) ?
Mo1 Mo1 Se1 3_656 . 4_566 53.973(15) ?
Mo1 Mo1 Se2 4_566 . 74_555 142.088(18) ?
Mo1 Mo1 Se2 4_566 . 51_555 142.088(18) ?
Mo1 Mo1 Se2 4_566 . 28_555 100.910(16) ?
Mo1 Mo1 Se1 4_566 . 2_665 53.973(15) ?
Mo1 Mo1 Se1 4_566 . 3_656 53.973(15) ?
Mo1 Mo1 Se1 4_566 . 4_566 101.958(17) ?
Se2 Mo1 Se2 74_555 . 51_555 73.696(17) ?
Se2 Mo1 Se2 74_555 . 28_555 73.696(17) ?
Se2 Mo1 Se1 74_555 . 2_665 157.13(2) ?
Se2 Mo1 Se1 74_555 . 3_656 88.135(19) ?
Se2 Mo1 Se1 74_555 . 4_566 88.135(19) ?
Se2 Mo1 Se2 51_555 . 28_555 73.696(17) ?
Se2 Mo1 Se1 51_555 . 2_665 88.135(19) ?
Se2 Mo1 Se1 51_555 . 3_656 157.13(2) ?
Se2 Mo1 Se1 51_555 . 4_566 88.135(19) ?
Se2 Mo1 Se1 28_555 . 2_665 88.135(19) ?
Se2 Mo1 Se1 28_555 . 3_656 88.135(19) ?
Se2 Mo1 Se1 28_555 . 4_566 157.13(2) ?
Se1 Mo1 Se1 2_665 . 3_656 105.38(2) ?
Se1 Mo1 Se1 2_665 . 4_566 105.38(2) ?
Se1 Mo1 Se1 3_656 . 4_566 105.38(2) ?
Mo1 Se2 Mo1 74_555 . 51_555 104.18(2) ?
Mo1 Se2 Mo1 74_555 . 28_555 104.18(2) ?
Mo1 Se2 Ga1 74_555 . . 114.35(2) ?
Mo1 Se2 Mo1 51_555 . 28_555 104.18(2) ?
Mo1 Se2 Ga1 51_555 . . 114.35(2) ?
Mo1 Se2 Ga1 28_555 . . 114.35(2) ?
Mo1 Se1 Mo1 2_665 . 3_656 72.055(18) ?
Mo1 Se1 Mo1 2_665 . 4_566 72.055(18) ?
Mo1 Se1 Mo1 3_656 . 4_566 72.055(18) ?
Se2 Ga1 Se2 . . 2_555 109.471(18) ?
Se2 Ga1 Se2 . . 3_555 109.471(18) ?
Se2 Ga1 Se2 . . 4_555 109.471(18) ?
Se2 Ga1 Se2 2_555 . 3_555 109.471(18) ?
Se2 Ga1 Se2 2_555 . 4_555 109.471(18) ?
Se2 Ga1 Se2 3_555 . 4_555 109.471(18) ?
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
Mo1 Mo1 . 2_665 2.8954(5) ?
Mo1 Mo1 . 3_656 2.8954(5) ?
Mo1 Mo1 . 4_566 2.8954(5) ?
Mo1 Se2 . 74_555 2.7184(7) ?
Mo1 Se2 . 51_555 2.7184(7) ?
Mo1 Se2 . 28_555 2.7184(7) ?
Mo1 Se1 . 2_665 2.4614(7) ?
Mo1 Se1 . 3_656 2.4614(7) ?
Mo1 Se1 . 4_566 2.4614(7) ?
Se2 Ga1 . . 2.4032(5) ?
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_
_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_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
1 1 1 54633. 54267. 247. o
-1 1 1 56599. 56853. 251. o
0 0 2 22442. 23357. 180. o
0 2 2 31687. 32095. 152. o
2 2 2 191723. 200645. 683. o
-2 2 2 177481. 180637. 648. o
1 1 3 76339. 76707. 253. o
-1 1 3 79055. 80448. 283. o
1 3 3 67276. 66130. 263. o
-1 3 3 71381. 69543. 279. o
3 3 3 153573. 150757. 750. o
-3 3 3 158814. 156511. 765. o
0 0 4 1283220. 1280880. 2431. o
0 2 4 8309. 8584. 75. o
2 2 4 216397. 214902. 528. o
-2 2 4 213511. 209098. 522. o
0 4 4 1141850. 1168890. 1569. o
2 4 4 11190. 11334. 133. o
-2 4 4 10815. 10676. 134. o
4 4 4 544920. 532163. 1785. o
-4 4 4 553702. 537226. 2169. o
1 1 5 148289. 146631. 466. o
-1 1 5 148482. 146139. 503. o
1 3 5 767. 816. 35. o
-1 3 5 662. 759. 34. o
3 3 5 15259. 15135. 175. o
-3 3 5 15126. 15015. 174. o
1 5 5 53349. 52671. 352. o
-1 5 5 53796. 53319. 355. o
3 5 5 36558. 36379. 298. o
-3 5 5 36473. 36874. 323. o
5 5 5 162293. 163649. 1270. o
-5 5 5 163177. 161127. 1375. o
0 0 6 3680. 4244. 155. o
0 2 6 3213. 3293. 72. o
2 2 6 161460. 160277. 606. o
-2 2 6 164407. 162373. 675. o
0 4 6 3471. 3567. 75. o
2 4 6 117928. 118564. 420. o
-2 4 6 116608. 115268. 441. o
4 4 6 13340. 13126. 209. o
-4 4 6 17196. 17682. 242. o
0 6 6 148500. 145920. 701. o
2 6 6 153008. 153443. 695. o
-2 6 6 139674. 135771. 755. o
4 6 6 80180. 80796. 538. o
-4 6 6 74883. 72671. 587. o
6 6 6 113126. 114004. 1170. o
-6 6 6 96916. 96161. 1239. o
1 1 7 38753. 38848. 357. o
-1 1 7 36679. 36874. 311. o
1 3 7 41248. 40744. 263. o
-1 3 7 38493. 39092. 265. o
3 3 7 100330. 100652. 613. o
-3 3 7 95240. 95135. 682. o
1 5 7 89. 242. 43. o
-1 5 7 132. 239. 42. o
3 5 7 8644. 8723. 132. o
-3 5 7 8766. 8820. 142. o
5 5 7 20438. 20244. 316. o
-5 5 7 20393. 20493. 335. o
1 7 7 28332. 28574. 406. o
-1 7 7 31154. 30192. 406. o
3 7 7 68703. 68799. 696. o
-3 7 7 71736. 70679. 672. o
5 7 7 5292. 5544. 199. o
-5 7 7 5199. 5509. 215. o
7 7 7 60076. 62294. 1255. o
-7 7 7 55656. 57064. 1365. o
0 0 8 517192. 524204. 1998. o
0 2 8 975. 1090. 55. o
2 2 8 380684. 381755. 1327. o
-2 2 8 382856. 380722. 1283. o
0 4 8 246609. 244957. 728. o
2 4 8 14031. 13920. 175. o
-2 4 8 19852. 19638. 238. o
4 4 8 308892. 314351. 1287. o
-4 4 8 322265. 319676. 1440. o
0 6 8 26464. 26262. 283. o
2 6 8 176784. 177408. 745. o
-2 6 8 175007. 175015. 707. o
4 6 8 2052. 2165. 94. o
-4 6 8 4523. 4325. 139. o
6 6 8 121899. 124347. 1026. o
-6 6 8 120142. 119927. 1052. o
0 8 8 175533. 177196. 1197. o
2 8 8 9628. 10155. 328. o
-2 8 8 9328. 9775. 280. o
4 8 8 100416. 101154. 892. o
-4 8 8 114281. 115291. 1021. o
1 1 9 16819. 16022. 254. o
-1 1 9 16155. 15272. 257. o
1 3 9 27108. 27173. 277. o
-1 3 9 25503. 25185. 303. o
3 3 9 24549. 24891. 415. o
-3 3 9 22430. 22341. 391. o
1 5 9 65198. 65970. 478. o
-1 5 9 65764. 66387. 483. o
3 5 9 639. 556. 66. o
-3 5 9 601. 799. 79. o
5 5 9 31527. 32576. 443. o
-5 5 9 32339. 31428. 520. o
1 7 9 16722. 16979. 269. o
-1 7 9 17928. 17990. 284. o
3 7 9 18084. 17737. 285. o
-3 7 9 20215. 19637. 294. o
5 7 9 222. 381. 91. o
-5 7 9 174. 344. 101. o
0 0 10 967. 820. 131. o
0 2 10 38153. 38418. 371. o
2 2 10 143740. 145733. 1012. o
-2 2 10 138200. 138715. 1050. o
0 4 10 18176. 18248. 274. o
2 4 10 17164. 17381. 272. o
-2 4 10 14956. 14744. 256. o
4 4 10 4418. 4468. 216. o
-4 4 10 2639. 2552. 179. o
0 6 10 83659. 81389. 598. o
2 6 10 93093. 94410. 653. o
-2 6 10 86932. 86750. 631. o
4 6 10 116781. 120379. 781. o
-4 6 10 110904. 112380. 761. o
1 1 11 11876. 10872. 395. o
-1 1 11 12566. 11408. 334. o
1 3 11 20353. 19525. 321. o
-1 3 11 22024. 21854. 329. o
3 3 11 21933. 20902. 493. o
-3 3 11 23694. 24042. 514. o
1 5 11 44939. 45380. 476. o
-1 5 11 44634. 44252. 480. o
3 5 11 447. 438. 98. o
-3 5 11 441. 755. 106. o
0 0 12 31623. 30160. 1046. o
0 2 12 11667. 11662. 315. o
2 2 12 302581. 304766. 2064. o
-2 2 12 302033. 302485. 1972. o
0 4 12 65456. 66728. 636. o
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_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_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_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_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
? ? ? ? ? ? ? ? ? ?
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_
_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
1 0.98(2) 1 0 0 0 1 0 0 0 1
2 0.02(2) -1 0 0 0 -1 0 0 0 -1
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
? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{eac5723a-cf07-455c-8d01-a3386639bc1a} ? ? ?
{c86161e8-ac78-45c8-8321-f8470006b803} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{eac5723a-cf07-455c-8d01-a3386639bc1a} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
?
