#------------------------------------------------------------------------------
#$Date: 2021-07-07 01:25:34 +0300 (Wed, 07 Jul 2021) $
#$Revision: 267301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003985.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_4003985
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_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                   10.1654(6)
_cell_length_b                   10.1654(6)
_cell_length_c                   10.1654(6)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      3.47
_cell_volume                     1050.45(11)
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3000
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    34.835
_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    6.8617
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_ls_abs_structure_details
'  58 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       0.00112(6)
_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    1.15
_refine_ls_goodness_of_fit_ref   1.14
_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          0.0128
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.0076
_refine_ls_shift/su_mean         0.0019
_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          0.0151
_refine_ls_wR_factor_ref         0.0153
_reflns_number_gt                134
_reflns_number_total             137
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cm1c01448_si_011.cif
_cod_data_source_block           I
_cod_original_cell_volume        1050.45(19)
_cod_original_formula_sum        'Ga1 Mo4 Se8'
_cod_database_code               4003985
_publcif_datablock.id            {17913443-fbaf-45cf-a1c1-88ba753b8bdb}
_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 0.39926(4) 0.39926(4) 0.39926(4) Uani 0.00382(12) 16 1 d . . .
Se1 Se 0.63631(6) 0.63631(6) 0.63631(6) Uani 0.00465(18) 16 1 d . . .
Se2 Se 0.13649(6) 0.13649(6) 0.13649(6) Uani 0.00371(17) 16 1 d . . .
Ga1 Ga 0 0 0 Uiso 0.0048(4) 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 0.0038(2) 0.0038(2) 0.0038(2) 0.00012(18) 0.00012(18) 0.00012(18)
Se1 Se 0.0046(3) 0.0046(3) 0.0046(3) 0.00017(19) 0.00017(19) 0.00017(19)
Se2 Se 0.0037(3) 0.0037(3) 0.0037(3) 0.00015(18) 0.00015(18) 0.00015(18)
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(15) ?
Mo1 Mo1 Mo1 2_665 . 4_566 60.000(15) ?
Mo1 Mo1 Se1 2_665 . 2_665 101.98(2) ?
Mo1 Mo1 Se1 2_665 . 3_656 53.990(19) ?
Mo1 Mo1 Se1 2_665 . 4_566 53.990(19) ?
Mo1 Mo1 Se2 2_665 . 74_555 100.89(2) ?
Mo1 Mo1 Se2 2_665 . 51_555 142.08(2) ?
Mo1 Mo1 Se2 2_665 . 28_555 142.08(2) ?
Mo1 Mo1 Mo1 3_656 . 4_566 60.000(15) ?
Mo1 Mo1 Se1 3_656 . 2_665 53.990(19) ?
Mo1 Mo1 Se1 3_656 . 3_656 101.98(2) ?
Mo1 Mo1 Se1 3_656 . 4_566 53.990(19) ?
Mo1 Mo1 Se2 3_656 . 74_555 142.08(2) ?
Mo1 Mo1 Se2 3_656 . 51_555 100.89(2) ?
Mo1 Mo1 Se2 3_656 . 28_555 142.08(2) ?
Mo1 Mo1 Se1 4_566 . 2_665 53.990(19) ?
Mo1 Mo1 Se1 4_566 . 3_656 53.990(19) ?
Mo1 Mo1 Se1 4_566 . 4_566 101.98(2) ?
Mo1 Mo1 Se2 4_566 . 74_555 142.08(2) ?
Mo1 Mo1 Se2 4_566 . 51_555 142.08(2) ?
Mo1 Mo1 Se2 4_566 . 28_555 100.89(2) ?
Se1 Mo1 Se1 2_665 . 3_656 105.40(3) ?
Se1 Mo1 Se1 2_665 . 4_566 105.40(3) ?
Se1 Mo1 Se2 2_665 . 74_555 157.13(3) ?
Se1 Mo1 Se2 2_665 . 51_555 88.11(2) ?
Se1 Mo1 Se2 2_665 . 28_555 88.11(2) ?
Se1 Mo1 Se1 3_656 . 4_566 105.40(3) ?
Se1 Mo1 Se2 3_656 . 74_555 88.11(2) ?
Se1 Mo1 Se2 3_656 . 51_555 157.13(3) ?
Se1 Mo1 Se2 3_656 . 28_555 88.11(2) ?
Se1 Mo1 Se2 4_566 . 74_555 88.11(2) ?
Se1 Mo1 Se2 4_566 . 51_555 88.11(2) ?
Se1 Mo1 Se2 4_566 . 28_555 157.13(3) ?
Se2 Mo1 Se2 74_555 . 51_555 73.72(2) ?
Se2 Mo1 Se2 74_555 . 28_555 73.72(2) ?
Se2 Mo1 Se2 51_555 . 28_555 73.72(2) ?
Mo1 Se1 Mo1 2_665 . 3_656 72.02(2) ?
Mo1 Se1 Mo1 2_665 . 4_566 72.02(2) ?
Mo1 Se1 Mo1 3_656 . 4_566 72.02(2) ?
Mo1 Se2 Mo1 74_555 . 51_555 104.16(2) ?
Mo1 Se2 Mo1 74_555 . 28_555 104.16(2) ?
Mo1 Se2 Ga1 74_555 . . 114.37(3) ?
Mo1 Se2 Mo1 51_555 . 28_555 104.16(2) ?
Mo1 Se2 Ga1 51_555 . . 114.37(3) ?
Mo1 Se2 Ga1 28_555 . . 114.37(3) ?
Se2 Ga1 Se2 . . 2_555 109.47(2) ?
Se2 Ga1 Se2 . . 3_555 109.47(2) ?
Se2 Ga1 Se2 . . 4_555 109.47(2) ?
Se2 Ga1 Se2 2_555 . 3_555 109.47(2) ?
Se2 Ga1 Se2 2_555 . 4_555 109.47(2) ?
Se2 Ga1 Se2 3_555 . 4_555 109.47(2) ?
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 2.8965(7) ?
Mo1 Mo1 . 3_656 2.8965(7) ?
Mo1 Mo1 . 4_566 2.8965(7) ?
Mo1 Se1 . 2_665 2.4633(8) ?
Mo1 Se1 . 3_656 2.4633(8) ?
Mo1 Se1 . 4_566 2.4633(8) ?
Mo1 Se2 . 74_555 2.7201(8) ?
Mo1 Se2 . 51_555 2.7201(8) ?
Mo1 Se2 . 28_555 2.7201(8) ?
Se2 Ga1 . . 2.4032(7) ?
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 54361. 55057. 511. o
-1 1 1 56310. 57363. 500. o
0 0 2 22442. 22769. 343. o
0 2 2 31873. 31934. 308. o
2 2 2 191310. 197385. 1388. o
-2 2 2 177716. 181504. 1177. o
1 1 3 76337. 77406. 482. o
-1 1 3 79115. 77792. 490. o
1 3 3 67129. 67441. 518. o
-1 3 3 71369. 70723. 534. o
3 3 3 153568. 153548. 1537. o
-3 3 3 159021. 156761. 1404. o
0 0 4 1280790. 1323740. 5529. o
0 2 4 8300. 8949. 137. o
2 2 4 215712. 213044. 983. o
-2 2 4 212918. 209447. 928. o
0 4 4 1138680. 1096750. 3189. o
2 4 4 11087. 11141. 300. o
-2 4 4 10624. 11169. 266. o
4 4 4 542835. 553732. 4203. o
-4 4 4 550747. 536060. 3323. o
1 1 5 147716. 148040. 939. o
-1 1 5 147807. 145794. 967. o
1 3 5 723. 776. 60. o
-1 3 5 614. 631. 60. o
3 3 5 15143. 14420. 335. o
-3 3 5 15004. 14927. 309. o
1 5 5 52898. 53609. 749. o
-1 5 5 53182. 53133. 732. o
3 5 5 36323. 35999. 622. o
-3 5 5 36265. 34954. 562. o
5 5 5 161379. 169256. 2941. o
-5 5 5 161910. 163210. 2302. o
0 0 6 3723. 3570. 256. o
0 2 6 3286. 3415. 128. o
2 2 6 161120. 160605. 1205. o
-2 2 6 164146. 163173. 1331. o
0 4 6 3491. 3594. 145. o
2 4 6 117091. 118589. 838. o
-2 4 6 115760. 113192. 776. o
4 4 6 13057. 13202. 395. o
-4 4 6 17180. 16242. 394. o
0 6 6 149328. 148995. 1524. o
2 6 6 152508. 152456. 1491. o
-2 6 6 138708. 133042. 1426. o
4 6 6 79554. 82059. 1187. o
-4 6 6 74036. 69520. 1014. o
6 6 6 112758. 112138. 2393. o
-6 6 6 95761. 98143. 2713. o
1 1 7 38703. 38279. 623. o
-1 1 7 36524. 35532. 624. o
1 3 7 41357. 41444. 485. o
-1 3 7 38301. 37774. 450. o
3 3 7 98992. 98985. 1111. o
-3 3 7 93893. 91283. 1130. o
1 5 7 79. 162. 77. <
-1 5 7 144. 213. 68. o
3 5 7 8617. 8841. 274. o
-3 5 7 8743. 8405. 239. o
5 5 7 20318. 21224. 626. o
-5 5 7 20300. 20135. 652. o
1 7 7 27611. 28037. 714. o
-1 7 7 30525. 29793. 782. o
3 7 7 67606. 69581. 1149. o
-3 7 7 71197. 73154. 1226. o
5 7 7 5394. 5097. 342. o
-5 7 7 5287. 5516. 393. o
7 7 7 58158. 60960. 2231. o
-7 7 7 53864. 56524. 2917. o
0 0 8 514051. 522176. 3774. o
0 2 8 1013. 1092. 94. o
2 2 8 377520. 369724. 2585. o
-2 2 8 379629. 370318. 2487. o
0 4 8 244534. 242280. 1271. o
2 4 8 13358. 13266. 343. o
-2 4 8 19627. 19268. 377. o
4 4 8 307465. 314815. 2467. o
-4 4 8 320685. 314607. 2700. o
0 6 8 26033. 27371. 567. o
2 6 8 173849. 176219. 1398. o
-2 6 8 172042. 168610. 1488. o
4 6 8 1755. 1861. 162. o
-4 6 8 4329. 3949. 230. o
6 6 8 119450. 128716. 1917. o
-6 6 8 117689. 120680. 2006. o
0 8 8 174716. 179085. 2241. o
2 8 8 9070. 9084. 521. o
-2 8 8 8622. 8000. 487. o
4 8 8 99789. 97301. 1993. o
-4 8 8 114359. 110699. 1837. o
1 1 9 16703. 17064. 617. o
-1 1 9 15860. 16074. 549. o
1 3 9 26860. 26926. 481. o
-1 3 9 25183. 25581. 482. o
3 3 9 24671. 24912. 747. o
-3 3 9 22283. 20823. 661. o
1 5 9 64645. 65217. 886. o
-1 5 9 65020. 66158. 921. o
3 5 9 592. 520. 111. o
-3 5 9 580. 725. 145. o
5 5 9 30967. 31086. 1015. o
-5 5 9 31486. 28760. 972. o
1 7 9 16537. 15618. 471. o
-1 7 9 17886. 18122. 531. o
3 7 9 17639. 18642. 557. o
-3 7 9 19865. 20164. 548. o
5 7 9 191. 256. 188. <
-5 7 9 150. 520. 171. o
0 0 10 946. 682. 264. <
0 2 10 38238. 38496. 681. o
2 2 10 142639. 145223. 1862. o
-2 2 10 136864. 136596. 1829. o
0 4 10 18149. 18777. 523. o
2 4 10 16690. 17712. 531. o
-2 4 10 14352. 13723. 420. o
4 4 10 4393. 4803. 410. o
-4 4 10 2456. 1972. 256. o
0 6 10 83304. 81860. 1133. o
2 6 10 92522. 93085. 1273. o
-2 6 10 86038. 84949. 1240. o
4 6 10 116005. 118955. 1490. o
-4 6 10 109959. 109440. 1387. o
1 1 11 11453. 11900. 633. o
-1 1 11 12313. 11401. 573. o
1 3 11 19726. 19912. 557. o
-1 3 11 21441. 20435. 591. o
3 3 11 21418. 19234. 789. o
-3 3 11 23520. 24232. 849. o
1 5 11 44103. 42082. 923. o
-1 5 11 43914. 44680. 871. o
3 5 11 402. 776. 179. o
-3 5 11 374. 597. 162. o
0 0 12 31023. 30359. 1435. o
0 2 12 11436. 11253. 462. o
2 2 12 297314. 295614. 3792. o
-2 2 12 296754. 304713. 3856. o
0 4 12 65025. 66420. 1222. 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 1.03(3) 1 0 0 0 1 0 0 0 1
2 -0.03(3) -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
{17cc57fd-6c95-48b4-aba8-f00b486d98d5} ? ? ?
{17913443-fbaf-45cf-a1c1-88ba753b8bdb} 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
{17cc57fd-6c95-48b4-aba8-f00b486d98d5} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
?
