#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1009036.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_1009036
_chemical_name_systematic          'Calcium divanadium(III) oxide'
_chemical_formula_structural       'Ca V2 O4'
_chemical_formula_sum              'Ca O4 V2'
_publ_section_title
;
Structure des vanadite, chromite et ferrite monocalciques
;
loop_
_publ_author_name
  'Bertaut, E F'
  'Blum, P'
  'Magnano, G'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    79
_journal_year                      1956
_journal_page_first                536
_journal_page_last                 561
_cell_length_a                     10.66
_cell_length_b                     9.2
_cell_length_c                     3.01
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       295.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V3+    3.000
  Ca2+   2.000
  O2-   -2.000
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 c 0.109 0.068 0.25 1.  0 d
  V2    V3+    4 c 0.606 0.077 0.25 1.  0 d
  Ca1   Ca2+   4 c 0.35 0.242 0.25 1.  0 d
  O1    O2-    4 c 0.648 0.289 0.25 1.  0 d
  O2    O2-    4 c -0.016 0.387 0.25 1.  0 d
  O3    O2-    4 c 0.225 0.47 0.25 1.  0 d
  O4    O2-    4 c -0.078 0.071 0.25 1.  0 d
_refine_ls_R_factor_all            0.15
_cod_database_code 1009036