#------------------------------------------------------------------------------
#$Date: 2017-09-03 00:45:38 +0200 (Sun, 03 Sep 2017) $
#$Revision: 200134 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/22/2002204.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_2002204
loop_
_publ_author_name
'Pausch, H.'
'M\"uller-Buschbaum, Hk.'
_publ_section_title              'Die Kristallstruktur von \a-CaCr~2~O~4~'
_journal_coden_ASTM              ZAACAB
_journal_issue                   1
_journal_name_full
;
 Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first              113
_journal_page_last               118
_journal_paper_doi               10.1002/zaac.19744050113
_journal_volume                  405
_journal_year                    1974
_chemical_formula_structural     'Ca Cr2 O4'
_chemical_formula_sum            'Ca Cr2 O4'
_chemical_name_systematic        'Calcium dichromium oxide - \a'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab -1ab'
_symmetry_space_group_name_H-M   'P m m n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.059
_cell_length_b                   5.836
_cell_length_c                   5.114
_cell_volume                     330.1
_exptl_crystal_density_meas      4.19
_refine_ls_R_factor_all          0.091
_cod_original_sg_symbol_H-M      'P m m n S'
_cod_database_code               2002204
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,-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+ 2 b 0. 0.5 0.1481 1. 0 d
Ca2 Ca2+ 2 a 0.5 0.5 0.4648 1. 0 d
Cr1 Cr3+ 4 f 0.2578 0. 0.4942 1. 0 d
Cr2 Cr3+ 4 c 0.25 0.25 0. 1. 0 d
O1 O2- 4 f 0.344(9) 0. 0.162(5) 1. 0 d
O2 O2- 4 f 0.159(4) 0. 0.821(9) 1. 0 d
O3 O2- 8 g 0.152 0.247(1) 0.330(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cr3+ 3.000
O2- -2.000
