#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009036.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
loop_
_publ_author_name
'Bertaut, E F'
'Blum, P'
'Magnano, G'
_publ_section_title
;
Structure des vanadite, chromite et ferrite monocalciques
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              536
_journal_page_last               561
_journal_volume                  79
_journal_year                    1956
_chemical_formula_structural     'Ca V2 O4'
_chemical_formula_sum            'Ca O4 V2'
_chemical_name_systematic        'Calcium divanadium(III) oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.66
_cell_length_b                   9.2
_cell_length_c                   3.01
_cell_volume                     295.2
_refine_ls_R_factor_all          0.15
_cod_database_code               1009036
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
Ca2+ 2.000
O2- -2.000
