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#$Date: 2022-11-09 15:44:48 +0100 (Wed 09 de Nov de 2022) $
#$Revision: 279153 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000077.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_1000077
loop_
_publ_author_name
'de Pape, R'
'Le Bail, A'
'Lubin, F'
'Ferey, G'
_publ_section_title
;
Les varietes "bronze de tungstene hexagonal" des trifluorures CrF₃ et
VF₃
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              545
_journal_page_last               551
_journal_volume                  24
_journal_year                    1987
_chemical_formula_structural     'Cr F3 (N H3)0.0333'
_chemical_formula_sum            'Cr F3 H0.0999 N0.0333'
_chemical_name_systematic        'Chromium fluoride ammonia *'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   7.276(2)
_cell_length_b                   12.480(3)
_cell_length_c                   7.364(2)
_cell_volume                     668.7
_refine_ls_R_factor_all          0.039
_cod_original_formula_sum        'H.0999 Cr F3 N.0333'
_cod_database_code               1000077
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-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,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr3+ 4 b 0. 0.5 0. 1. 0 d
Cr2 Cr3+ 8 d 0.25 0.25 0. 1. 0 d
F1 F1- 8 f 0. 0.216(1) 0.545(3) 1. 0 d
F2 F1- 16 h 0.315(1) 0.105(1) 0.954(2) 1. 0 d
F3 F1- 4 c 0. 0.541(2) 0.25 1. 0 d
F4 F1- 8 g 0.213(2) 0.220(1) 0.25 1. 0 d
N1 N3- 4 c 0. 0.04 0.25 0.10(3) 3 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
F1- -1.000
N3- -3.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T16:40:00+02:00
;
 Removed the 'H1' dummy atom site since the hydrogen atoms which it represents
 are already marked using the '_atom_site_attached_hydrogens' data item.
;
