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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006023.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_1006023
loop_
_publ_author_name
'Rodriguez Carvajal, J'
'Vallet Regi, M'
'Gonzalez Calbet, J M'
_publ_section_title
;
Perovskite Threefold Superlattices: A Structure Determination of the
A₃ M₃ O₈ Phase
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              423
_journal_page_last               430
_journal_paper_doi               10.1016/0025-5408(89)90023-8
_journal_volume                  24
_journal_year                    1989
_chemical_formula_structural     'Ca3 Ti Fe2 O8'
_chemical_formula_sum            'Ca3 Fe2 O8 Ti'
_chemical_name_systematic        'Tricalcium titanium diiron(III) oxide'
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      26
_symmetry_space_group_name_Hall  'P 2c -2c'
_symmetry_space_group_name_H-M   'P c m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5295(3)
_cell_length_b                   11.2045(6)
_cell_length_c                   5.4379(3)
_cell_volume                     336.9
_refine_ls_R_factor_all          0.1281
_cod_database_code               1006023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,1/2+z
-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+ 2 a 0.309(2) 0. 0.050(2) 1. 0 d
Ti1 Ti4+ 4 c 0.258(1) 0.3303(5) 0. 0.5 0 d
Fe2 Fe3+ 4 c 0.258(1) 0.3303(5) 0. 0.5 0 d
Ca1 Ca2+ 2 b 0.234(2) 0.5 0.486(4) 1. 0 d
Ca2 Ca2+ 4 c 0.225(1) 0.1884(5) 0.526(3) 1. 0 d
O1 O2- 2 a 0.398(6) 0. 0.410(6) 1. 0 d
O2 O2- 2 b 0.316(5) 0.5 -0.010(7) 1. 0 d
O3 O2- 4 c 0.169(3) 0.144(2) -0.018(5) 1. 0 d
O4 O2- 4 c -0.010(5) 0.353(2) 0.227(7) 1. 0 d
O5 O2- 4 c 0.469(5) 0.300(2) 0.281(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Ti4+ 4.000
Ca2+ 2.000
O2- -2.000
