#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008777.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_1008777
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
'Sagnieres, A'
_publ_section_title
;
La structure du ferrite dicalcique et de la Brownmillerite.
;
_journal_coden_ASTM              COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first              2944
_journal_page_last               2946
_journal_volume                  244
_journal_year                    1957
_chemical_compound_source        synthetic
_chemical_formula_structural     'Fe2 O3 (Ca O)2'
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_name_mineral           Srebrodolskite
_chemical_name_systematic        'Iron(III) oxide bis(calcium oxide)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.64
_cell_length_b                   14.68
_cell_length_c                   5.39
_cell_volume                     446.3
_cod_database_code               1008777
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
-x,1/2+y,-z
1/2+x,-y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
x,1/2-y,z
1/2-x,y,1/2+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
Fe1 Fe3+ 4 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 c -0.072 0.25 -0.055 1. 0 d
Ca1 Ca2+ 8 d 0.028 0.112 0.48 1. 0 d
O1 O2- 8 d 0.25 -0.015 0.25 1. 0 d
O2 O2- 8 d 0.055 0.133 0. 1. 0 d
O3 O2- 4 c -0.143 0.25 0.63 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Ca2+ 2.000
O2- -2.000
