#------------------------------------------------------------------------------
#$Date: 2010-03-31 16:32:11 +0300 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000078.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
_chemical_name_systematic          'Vanadium(III) fluoride (0.03/1/3)'
_chemical_formula_structural       'V F3 (N H3)0.0267'
_chemical_formula_sum            'F3 H0.0801 N0.0267 V'
_[local]_cod_chemical_formula_sum_orig 'H.0801 F3 N.0267 V'
_publ_section_title
;
Les varietes "bronze de tungstene hexagonal" des trifluorures CrF~3~ et
VF~3~
;
loop_
_publ_author_name
  'de Pape, R'
  'Le Bail, A'
  'Lubin, F'
  'Ferey, G'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    24
_journal_year                      1987
_journal_page_first                545
_journal_page_last                 551
_cell_length_a                     7.425(9)
_cell_length_b                     12.835(17)
_cell_length_c                     7.563(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       720.8
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  V3+    3.000
  F1-   -1.000
  N3-   -3.000
  H1+    1.000
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
_refine_ls_R_factor_all            0.047
_cod_database_code 1000078