#------------------------------------------------------------------------------
#$Date: 2025-03-11 11:45:44 +0200 (Tue, 11 Mar 2025) $
#$Revision: 298370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/41/4004101.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_4004101
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            'Br2 Li5 N'
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.0336(9)
_cell_length_b                   11.8257(15)
_cell_length_c                   3.9100(6)
_cell_volume                     278.98(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        0
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        80.0185
_pd_proc_2theta_range_min        5.0785
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.6938
_pd_proc_ls_prof_wR_expected     1.4610
_pd_proc_ls_prof_wR_factor       4.8137
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     111
_refine_ls_number_reflns         164
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.6031
_cod_data_source_file            cm2c01925_si_002.cif
_cod_data_source_block           '#(C)'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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        278.99(7)
_cod_database_code               4004101
_pd_proc_ls_prof_cr_factor       8.8546
_pd_proc_ls_prof_cwr_factor      8.8246
_pd_proc_ls_prof_cwr_expected    2.6783
_pd_proc_ls_prof_chi2            10.8555
_pd_proc_ls_prof_echi2           11.4695
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+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
N1 0.00000 0.00000 0.00000 -0.0160 1.00000 Uiso N
Br1 0.00000 0.32429 0.00000 -0.0429 0.92723 Uiso Br
Li1 0.50000 0.50000 0.00000 -0.1492 1.28158 Uiso Li
Li2 0.18253 -0.0240 0.00000 0.02084 0.98852 Uiso Li
