#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/20/00/1200008.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_1200008
loop_
_publ_author_name
'Bertaut, E F'
'Blum, P'
'Sagnieres, A'
_publ_section_title
;
Structure du Ferrite Bicalcique et de la Brownmillerite
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              149
_journal_page_last               159
_journal_paper_doi               10.1107/S0365110X59000433
_journal_volume                  12
_journal_year                    1959
_chemical_formula_structural     'Fe2 O3 Al2 O3 (Ca O)4'
_chemical_formula_sum            'Al2 Ca4 Fe2 O10'
_chemical_name_systematic        'Diiron(III) dialuminium tetracalcium 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            2
_cell_length_a                   5.58
_cell_length_b                   14.5
_cell_length_c                   5.34
_cell_volume                     432.1
_cod_duplicate_entry             1008124
_cod_database_code               1200008
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. 0.5 0 d
Al1 Al3+ 4 a 0. 0. 0. 0.5 0 d
Fe2 Fe3+ 4 c -0.072 0.25 -0.055 0.5 0 d
Al2 Al3+ 4 c -0.072 0.25 -0.055 0.5 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 -0.137 0.25 0.607 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Al3+ 3.000
Ca2+ 2.000
O2- -2.000