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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000078.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_1000078
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 CrF~3~ et
VF~3~
;
_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     'V F3 (N H3)0.0267'
_chemical_formula_sum            'F3 H0.0801 N0.0267 V'
_chemical_name_systematic        'Vanadium(III) fluoride (0.03/1/3)'
_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                   7.425(9)
_cell_length_b                   12.835(17)
_cell_length_c                   7.563(2)
_cell_volume                     720.8
_refine_ls_R_factor_all          0.047
_[local]_cod_chemical_formula_sum_orig 'H.0801 F3 N.0267 V'
_cod_database_code               1000078
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
V1 V3+ 4 b 0. 0.5 0. 1. 0 d
V2 V3+ 8 d 0.25 0.25 0. 1. 0 d
F1 F1- 8 f 0. 0.216(5) 0.541(8) 1. 0 d
F2 F1- 16 h 0.317(4) 0.105(2) 0.970(5) 1. 0 d
F3 F1- 4 c 0. 0.534(4) 0.25 1. 0 d
F4 F1- 8 g 0.220(8) 0.226(3) 0.25 1. 0 d
N1 N3- 4 c 0. 0. 0.25 0.08(4) 3 d
H1 H1+ 4 ? -1. -1. -1. 0.24 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
F1- -1.000
N3- -3.000
H1+ 1.000