#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:37:34 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1107 $
#$URL: svn://crystallography.net/testcod/cif/7/70/00/7700000.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_7700000
loop_
_publ_author_name
'Ni, Danrui'
'Wang, Haozhe'
'Xu, Xianghan'
'Xie, Weiwei'
'Cava, Robert J.'
_publ_section_title
;
 The pressure-stabilized polymorph of indium triiodide
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              434
_journal_page_last               438
_journal_paper_doi               10.1039/D3DT03771A
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'I3 In'
_chemical_formula_weight         165.18
_chemical_name_systematic        'indium triiodide'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2023-11-29T13:55
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2023-11-29 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   7.2144(4)
_cell_length_b                   7.2144
_cell_length_c                   20.4704(9)
_cell_measurement_temperature    300
_cell_volume                     922.69(7)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    5.3508
_pd_block_id
2023-11-29T13:55|InI3_1|DanruiNi|RigakuMiniflexIIdiffractometer
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02000
_pd_meas_2theta_range_max        69.94000
_pd_meas_2theta_range_min        5.00000
_pd_phase_name                   InI3
_pd_proc_2theta_range_inc        0.02000
_pd_proc_2theta_range_max        70.01047
_pd_proc_2theta_range_min        5.07047
_pd_proc_info_datetime           2023-11-29T13:55
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "log interpolate" function with 20 terms:
    116(8), 125(6), 129(6), 135(5), 148(5), 165(5), 204(5), 167(7), 
    449(7), 342(6), 395(5), 396(5), 238(6), 156(3), 171(3), 128.8(27), 
    167(3), 138.9(31), 114(3), 189(4), 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2.7(5)e2, -1.7(3)e2, 46(6), 3.978, 0.547, 0.002, 

;
_pd_proc_ls_prof_R_factor        0.09200
_pd_proc_ls_prof_wR_expected     0.04986
_pd_proc_ls_prof_wR_factor       0.12291
_pd_proc_number_of_points        3248
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.479
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_R_Fsqd_factor         0.12487
_refine_ls_shift/su_max          0.0082
_refine_ls_wR_factor_obs         0.12291
_reflns_d_resolution_high        1.353
_reflns_d_resolution_low         6.823
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              -2
_reflns_limit_l_max              15
_reflns_limit_l_min              -14
_reflns_number_total             90
_cod_data_source_file            d3dt03771a2.cif
_cod_data_source_block           InI3_1
_cod_original_cell_volume        922.69(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        InI3
_cod_database_code               7700000
_gsas_gsasii_version             5651
_refine_ls_r_f_factor            0.07021
_gsas_proc_ls_prof_r_b_factor    0.10773
_gsas_proc_ls_prof_wr_b_factor   0.13710
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 y-x,-x,z
4 -x,-y,-z
5 y,y-x,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3+y-x,1/3-x,1/3+z
10 2/3-x,1/3-y,1/3-z
11 2/3+y,1/3+y-x,1/3-z
12 2/3+x-y,1/3+x,1/3-z
13 1/3+x,2/3+y,2/3+z
14 1/3-y,2/3+x-y,2/3+z
15 1/3+y-x,2/3-x,2/3+z
16 1/3-x,2/3-y,2/3-z
17 1/3+y,2/3+y-x,2/3-z
18 1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
I1 I 0.3517(5) 0.0043(6) 0.08371(11) 1.0000 Uiso 0.0134(10) 18
In2 In3+ 0.66670 0.33330 -0.0018(7) 0.733(7) Uiso 0.021(4) 6
In3 In3+ 0.00000 0.00000 0.00000 0.534(14) Uiso 0.043(11) 3
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
I 18 20.1472 18.9949 7.5138 2.2735 4.347 0.3814 27.766 66.8776 4.0712 0.528
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py -0.332 6.833
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
In+3 6 19.1045 18.1108 3.789 0 0.5515 6.3247 17.3595 0 4.9963 0.4065
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.077 5.044
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength_id
1.54051 1.0 1
1.54433 0.5000 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
In2 I1 In2 91.52(7) 1_555 1_555 4_655 yes
In2 I1 In3 88.66(16) 1_555 1_555 1_555 yes
In2 I1 In3 88.75(18) 4_655 1_555 1_555 yes
I1 In2 I1 87.5(4) 1_555 1_555 2_655 yes
I1 In2 I1 87.5(4) 1_555 1_555 3_665 yes
I1 In2 I1 87.5(4) 2_655 1_555 3_665 yes
I1 In2 I1 88.48(7) 1_555 1_555 4_655 yes
I1 In2 I1 94.09(12) 2_655 1_555 4_655 yes
I1 In2 I1 175.63(21) 3_665 1_555 4_655 yes
I1 In2 I1 175.65(22) 1_555 1_555 5_665 yes
I1 In2 I1 88.48(7) 2_655 1_555 5_665 yes
I1 In2 I1 94.07(12) 3_665 1_555 5_665 yes
I1 In2 I1 90.0(4) 4_655 1_555 5_665 yes
I1 In2 I1 94.07(12) 1_555 1_555 6_555 yes
I1 In2 I1 175.62(22) 2_655 1_555 6_555 yes
I1 In2 I1 88.47(7) 3_665 1_555 6_555 yes
I1 In2 I1 90.0(4) 4_655 1_555 6_555 yes
I1 In2 I1 90.0(4) 5_665 1_555 6_555 yes
I1 In3 I1 91.51(7) 1_555 1_555 2_555 yes
I1 In3 I1 91.51(7) 1_555 1_555 3_555 yes
I1 In3 I1 91.51(7) 2_555 1_555 3_555 yes
I1 In3 I1 180 1_555 1_555 4_555 yes
I1 In3 I1 88.49(7) 2_555 1_555 4_555 yes
I1 In3 I1 88.49(7) 3_555 1_555 4_555 yes
I1 In3 I1 88.49(7) 1_555 1_555 5_555 yes
I1 In3 I1 180 2_555 1_555 5_555 yes
I1 In3 I1 88.49(7) 3_555 1_555 5_555 yes
I1 In3 I1 91.51(7) 4_555 1_555 5_555 yes
I1 In3 I1 88.49(7) 1_555 1_555 6_555 yes
I1 In3 I1 88.49(7) 2_555 1_555 6_555 yes
I1 In3 I1 180 3_555 1_555 6_555 yes
I1 In3 I1 91.51(7) 4_555 1_555 6_555 yes
I1 In3 I1 91.51(7) 5_555 1_555 6_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 In2 2.910(9) 1_555 1_555 yes
I1 In2 2.904(9) 1_555 4_655 yes
I1 In3 3.0493(31) 1_555 1_555 yes
In2 I1 2.910(9) 1_555 1_555 yes
In2 I1 2.910(9) 1_555 2_655 yes
In2 I1 2.911(9) 1_555 3_665 yes
In2 I1 2.904(9) 1_555 4_655 yes
In2 I1 2.904(9) 1_555 5_665 yes
In2 I1 2.905(9) 1_555 6_555 yes
In3 I1 3.0493(31) 1_555 1_555 yes
In3 I1 3.0493(31) 1_555 2_555 yes
In3 I1 3.0493(31) 1_555 3_555 yes
In3 I1 3.0493(31) 1_555 4_555 yes
In3 I1 3.0493(31) 1_555 5_555 yes
In3 I1 3.0493(31) 1_555 6_555 yes
loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
110 116.02308 115.86537 0.009090909
104 116.26585 116.10736 0.009615385
119 116.50863 116.34935 0.008403361
128 116.75142 116.59133 0.0078125
113 116.99421 116.83332 0.008849558
104 117.23701 117.07531 0.009615385
121 117.47981 117.31729 0.008264463
110 117.72263 117.55928 0.009090909
109 117.96544 117.80127 0.009174312
108 118.20826 118.04325 0.009259259
123 118.45109 118.28524 0.008130081
115 118.69393 118.52723 0.008695652
121 118.94115 118.76921 0.008264463
121 119.18401 119.0112 0.008264463
127 119.42907 119.25319 0.007874016
127 119.67196 119.49517 0.007874016
121 119.91485 119.73716 0.008264463
136 120.15775 119.97915 0.007352941
130 120.40066 120.22113 0.007692308
132 120.64357 120.46312 0.007575758
122 120.8865 120.70511 0.008196721
136 121.12942 120.94709 0.007352941
137 121.37236 121.18908 0.00729927
124 121.6153 121.43107 0.008064516
133 121.85826 121.67305 0.007518797
135 122.10122 121.91504 0.007407407
121 122.34418 122.15703 0.008264463
111 122.58716 122.39901 0.009009009
126 122.83014 122.641 0.007936508
127 123.07313 122.88299 0.007874016
117 123.31613 123.12497 0.008547009
121 123.55914 123.36696 0.008264463
125 123.80215 123.60895 0.008
122 124.04517 123.85093 0.008196721
124 124.28821 124.09292 0.008064516
129 124.53125 124.33491 0.007751938
120 124.7743 124.57689 0.008333333
113 125.01735 124.81888 0.008849558
116 125.14788 124.94833 0.00862069
119 125.24313 125.04249 0.008403361
121 125.33839 125.13665 0.008264463
132 125.43365 125.23081 0.007575758
134 125.52893 125.32497 0.007462687
140 125.62422 125.41913 0.007142857
125 125.71951 125.51329 0.008
114 125.81482 125.60745 0.00877193
120 125.91013 125.70161 0.008333333
127 126.00546 125.79577 0.007874016
136 126.10079 125.88993 0.007352941
124 126.19613 125.98409 0.008064516
118 126.29149 126.07825 0.008474576
129 126.38685 126.17241 0.007751938
123 126.48223 126.26658 0.008130081
114 126.57761 126.36074 0.00877193
124 126.67301 126.4549 0.008064516
131 126.76841 126.54906 0.007633588
137 126.86383 126.64322 0.00729927
125 126.95926 126.73738 0.008
130 127.0547 126.83154 0.007692308
137 127.15015 126.9257 0.00729927
129 127.24561 127.01986 0.007751938
109 127.34108 127.11402 0.009174312
111 127.43657 127.20818 0.009009009
127 127.53206 127.30234 0.007874016
126 127.62757 127.3965 0.007936508
131 127.72309 127.49066 0.007633588
135 127.81862 127.58482 0.007407407
124 127.91417 127.67899 0.008064516
133 128.00972 127.77315 0.007518797
142 128.10529 127.86731 0.007042254
145 128.20088 127.96147 0.006896552
133 128.29647 128.05563 0.007518797
118 128.39208 128.14979 0.008474576
115 128.4877 128.24395 0.008695652
118 128.58333 128.33811 0.008474576
132 128.67898 128.43227 0.007575758
138 128.77464 128.52643 0.007246377
138 128.87032 128.62059 0.007246377
137 128.96601 128.71475 0.00729927
137 129.06171 128.80891 0.00729927
126 129.15743 128.90307 0.007936508
125 129.28993 129.03401 0.008
123 129.42337 129.16585 0.008130081
123 129.55681 129.2977 0.008130081
128 129.69028 129.42954 0.0078125
129 129.82375 129.56139 0.007751938
127 129.95725 129.69323 0.007874016
129 130.09075 129.82508 0.007751938
142 130.22428 129.95692 0.007042254
144 130.35782 130.08877 0.006944444
140 130.49138 130.22061 0.007142857
133 130.62495 130.35246 0.007518797
136 130.75854 130.4843 0.007352941
142 130.89215 130.61615 0.007042254
136 131.02577 130.74799 0.007352941
135 131.15941 130.87984 0.007407407
138 131.29307 131.01168 0.007246377
115 131.42675 131.14353 0.008695652
119 131.56044 131.27537 0.008403361
141 131.69416 131.40722 0.007092199
136 131.82789 131.53906 0.007352941
142 131.96164 131.67091 0.007042254
136 132.09541 131.80275 0.007352941
151 132.2292 131.9346 0.006622517
146 132.36301 132.06644 0.006849315
127 132.49684 132.19829 0.007874016
118 132.63069 132.33013 0.008474576
111 132.76455 132.46198 0.009009009
111 132.89844 132.59382 0.009009009
139 133.03236 132.72567 0.007194245
126 133.16629 132.85751 0.007936508
135 133.30024 132.98936 0.007407407
142 133.43422 133.1212 0.007042254
128 133.56822 133.25305 0.0078125
133 133.70224 133.38489 0.007518797
130 133.83628 133.51674 0.007692308
115 133.97035 133.64858 0.008695652
121 134.10444 133.78043 0.008264463
131 134.23855 133.91227 0.007633588
135 134.37269 134.04412 0.007407407
129 134.50685 134.17596 0.007751938
130 134.64104 134.30781 0.007692308
149 134.77525 134.43965 0.006711409
138 134.90949 134.5715 0.007246377
125 135.04375 134.70334 0.008
138 135.17804 134.83519 0.007246377
131 135.31236 134.96703 0.007633588
136 135.4467 135.09888 0.007352941
146 135.58107 135.23072 0.006849315
147 135.71547 135.36257 0.006802721
135 135.92604 135.57055 0.007407407
135 136.15368 135.79558 0.007407407
142 136.38135 136.02061 0.007042254
135 136.60905 136.24564 0.007407407
143 136.83678 136.47067 0.006993007
151 137.06454 136.6957 0.006622517
137 137.29233 136.92073 0.00729927
136 137.52015 137.14576 0.007352941
140 137.74801 137.37079 0.007142857
153 137.9759 137.59582 0.006535948
150 138.20382 137.82086 0.006666667
139 138.43177 138.04589 0.007194245
133 138.65976 138.27092 0.007518797
149 138.88778 138.49595 0.006711409
154 139.11584 138.72098 0.006493506
127 139.34393 138.94601 0.007874016
130 139.57206 139.17104 0.007692308
117 139.80022 139.39607 0.008547009
130 140.02843 139.6211 0.007692308
131 140.25667 139.84613 0.007633588
117 140.48495 140.07116 0.008547009
138 140.71327 140.29619 0.007246377
141 140.94162 140.52122 0.007092199
150 141.17002 140.74625 0.006666667
154 141.39846 140.97128 0.006493506
137 141.62694 141.19631 0.00729927
142 141.85547 141.42134 0.007042254
137 142.08403 141.64637 0.00729927
156 142.31264 141.8714 0.006410256
156 142.5413 142.09643 0.006410256
147 142.77 142.32146 0.006802721
137 142.99874 142.54649 0.00729927
154 143.22754 142.77152 0.006493506
155 143.45638 142.99655 0.006451613
151 143.68527 143.22158 0.006622517
153 143.91421 143.44661 0.006535948
159 144.1432 143.67164 0.006289308
159 144.37224 143.89667 0.006289308
159 144.60133 144.1217 0.006289308
154 144.83047 144.34673 0.006493506
139 145.05967 144.57176 0.007194245
156 145.28892 144.7968 0.006410256
154 145.51823 145.02183 0.006493506
159 145.7476 145.24686 0.006289308
150 145.97702 145.47189 0.006666667
144 146.2065 145.69692 0.006944444
154 146.43604 145.92195 0.006493506
158 146.66564 146.14698 0.006329114
133 146.89531 146.37201 0.007518797
145 147.12504 146.59704 0.006896552
142 147.35483 146.82207 0.007042254
127 147.58468 147.0471 0.007874016
141 147.81461 147.27213 0.007092199
167 148.0446 147.49716 0.005988024
148 148.27466 147.72219 0.006756757
142 148.50479 147.94722 0.007042254
130 148.74728 148.18453 0.007692308
143 149.01412 148.44613 0.006993007
152 149.28103 148.70773 0.006578947
141 149.54802 148.96932 0.007092199
158 149.81509 149.23092 0.006329114
133 150.08224 149.49251 0.007518797
162 150.34947 149.75411 0.00617284
158 150.61678 150.0157 0.006329114
129 150.88417 150.2773 0.007751938
149 151.15165 150.53889 0.006711409
138 151.41922 150.80049 0.007246377
155 151.68687 151.06209 0.006451613
154 151.95461 151.32368 0.006493506
146 152.22245 151.58528 0.006849315
154 152.49038 151.84687 0.006493506
139 152.75841 152.10847 0.007194245
161 153.02654 152.37006 0.00621118
172 153.29476 152.63166 0.005813953
161 153.56309 152.89326 0.00621118
148 153.83152 153.15485 0.006756757
141 154.10006 153.41645 0.007092199
139 154.36871 153.67804 0.007194245
171 154.63747 153.93964 0.005847953
153 154.90634 154.20123 0.006535948
175 155.17532 154.46283 0.005714286
161 155.44443 154.72442 0.00621118
160 155.71366 154.98602 0.00625
173 155.98301 155.24762 0.005780347
166 156.25248 155.50921 0.006024096
133 156.52209 155.77081 0.007518797
144 156.79182 156.0324 0.006944444
164 157.06169 156.294 0.006097561
169 157.3317 156.55559 0.00591716
155 157.60185 156.81719 0.006451613
161 157.87214 157.07879 0.00621118
167 158.14259 157.34038 0.005988024
174 158.41318 157.60198 0.005747126
152 158.68392 157.86357 0.006578947
128 158.95482 158.12517 0.0078125
175 159.22589 158.38676 0.005714286
178 159.49712 158.64836 0.005617978
163 159.76852 158.90996 0.006134969
167 160.04009 159.17155 0.005988024
156 160.31183 159.43315 0.006410256
174 160.58376 159.69474 0.005747126
154 160.85588 159.95634 0.006493506
156 161.12818 160.21793 0.006410256
175 161.40068 160.47953 0.005714286
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696 627.4396 146.21329 0.001436782
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1633 1430.61135 145.80954 0.00061237
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1056 1139.73239 145.16353 0.00094697
957 1034.23441 145.08278 0.001044932
817 913.81961 145.00203 0.00122399
683 790.3869 144.92128 0.001464129
569 675.19075 144.84053 0.001757469
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360 491.37256 144.67903 0.002777778
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525 459.00926 142.17577 0.001904762
669 535.93606 142.09502 0.001494768
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978 780.33465 141.93352 0.001022495
1285 958.98013 141.85277 0.00077821
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2309 2327.35169 141.28751 0.000433088
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1836 2010.62506 141.04526 0.000544662
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513 456.73853 137.31189 0.001949318
642 528.15395 137.2498 0.001557632
839 608.31459 137.18771 0.001191895
1065 693.69389 137.12563 0.000938967
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1018 844.72599 136.69101 0.000982318
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594 531.16604 136.31847 0.001683502
451 467.19338 136.25638 0.002217295
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256 192.47812 188.72808 0.00390625
291 192.3644 188.89357 0.003436426
289 192.2987 189.05907 0.003460208
307 192.26885 189.22456 0.003257329
324 192.26594 189.39005 0.00308642
