#------------------------------------------------------------------------------
#$Date: 2025-03-11 12:06:17 +0200 (Tue, 11 Mar 2025) $
#$Revision: 298374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/41/4004106.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_4004106
loop_
_publ_author_name
'Mi, Ruixiang'
'Hu, Sanlue'
'Xiao, Zewen'
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Br I2 Li6 N'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.2615(5)
_cell_length_b                   9.2615(5)
_cell_length_c                   9.2615(5)
_cell_volume                     794.41(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        7495
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        79.9398
_pd_proc_2theta_range_min        4.9998
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.3467
_pd_proc_ls_prof_wR_expected     2.0716
_pd_proc_ls_prof_wR_factor       7.4387
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     103
_refine_ls_number_reflns         52
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.8068
_cod_data_source_file            cm2c01925_si_005.cif
_cod_data_source_block           '#'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        794.40(7)
_cod_database_code               4004106
_pd_proc_ls_prof_cr_factor       13.9358
_pd_proc_ls_prof_cwr_factor      13.4946
_pd_proc_ls_prof_cwr_expected    3.7582
_pd_proc_ls_prof_chi2            12.8933
_pd_proc_ls_prof_echi2           13.6741
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
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z,-x,-y
y,x,z
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y,-x,-z
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z,y,x
-z,-y,x
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z,-y,-x
x,z,y
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-y+1/2,z+1/2,x
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z+1/2,x+1/2,-y
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z,-x+1/2,-y+1/2
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z,x+1/2,-y+1/2
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-z,-y+1/2,-x+1/2
z,y+1/2,-x+1/2
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-x,-z+1/2,-y+1/2
-x,z+1/2,y+1/2
x,z+1/2,-y+1/2
x,-z+1/2,y+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Br1 0.00000 0.00000 0.00000 -0.175(5) 1.00000 Uiso Br
I1 0.25000 -0.2500 0.25000 -0.169(5) 1.00024 Uiso I
N1 0.50000 -0.5000 0.50000 -0.198(7) 1.00000 Uiso N
Li1 0.50000 -0.3166(12) 0.50000 -0.122(9) 1.00016 Uiso Li
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
br 17.17890 2.17230 5.23580 16.57960 5.63770 0.26090 3.98510 41.43280 2.95570
-0.76700 1.28300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
i 20.14720 4.34700 18.99490 0.38140 7.51380 27.76600 2.27350 66.87760 4.07120
-0.57900 6.83500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
li 1.12820 3.95460 0.75080 1.05240 0.61750 85.39050 0.46530 168.26100 0.03770
0.00100 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
