#------------------------------------------------------------------------------
#$Date: 2017-09-01 22:55:16 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/22/2002210.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_2002210
loop_
_publ_author_name
'Hörkner, W.'
'Müller-Buschbaum, Hk.'
_publ_section_title
;
 Einkristalluntersuchungen von β-CaCr₂O₄
;
_journal_coden_ASTM              ZNBAD2
_journal_issue                   12
_journal_name_full
;
 Zeitschrift für Naturforschung, Teil B: Anorganische Chemie, Organische Chemie
;
_journal_page_first              1710
_journal_page_last               1711
_journal_paper_doi               10.1515/znb-1976-1229
_journal_volume                  31
_journal_year                    1976
_chemical_formula_structural     'Ca Cr2 O4'
_chemical_formula_sum            'Ca Cr2 O4'
_chemical_name_systematic        'Calcium dichromium oxide - $-beta'
_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                   10.639
_cell_length_b                   9.094
_cell_length_c                   2.96
_cell_volume                     286.4
_refine_ls_R_factor_all          0.072
_cod_database_code               2002210
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
Ca1 Ca2+ 4 c 0.6594 0.7593 0.25 1. 0 d
Cr1 Cr3+ 4 c 0.6124 0.4403 0.25 1. 0 d
Cr2 Cr3+ 4 c 0.101 0.4169 0.25 1. 0 d
O1 O2- 4 c 0.1596 0.2007 0.25 1. 0 d
O2 O2- 4 c 0.4757 0.1151 0.25 1. 0 d
O3 O2- 4 c 0.786 0.5285 0.25 1. 0 d
O4 O2- 4 c 0.4262 0.4177 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cr3+ 3.000
O2- -2.000
