#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/13/1531317.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_1531317
loop_
_publ_author_name
'Dunyushkina, L. A.'
'Gorbunov, V. A.'
_publ_section_title
;
 Crystal Structure and Electrical Conductivity Correlation in
 CaTi₁₋ₓFeₓO~3-δ~
;
_journal_issue                   3-4
_journal_name_full               Ionics
_journal_page_first              256
_journal_page_last               261
_journal_paper_doi               10.1007/BF02376076
_journal_volume                  8
_journal_year                    2002
_chemical_formula_sum            'Ca Fe0.4 O2.8 Ti0.6'
_chemical_name_systematic        'Ca (Ti0.6 Fe0.4) O2.8'
_space_group_IT_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                   5.3846
_cell_length_b                   5.4291
_cell_length_c                   7.66
_cell_volume                     223.929
_citation_journal_id_ASTM        IONIFA
_cod_data_source_file            Dunyushkina_IONIFA_2002_1710.cif
_cod_data_source_block           Ca1Fe0.4O2.8Ti0.6
_cod_original_cell_volume        223.9289
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Ca1 Fe0.4 O2.8 Ti0.6'
_cod_database_code               1531317
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,z-1/2
x,y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe1 Fe+3 0 0.5 0 0.4 0.0
Ti1 Ti+4 0 0.5 0 0.6 0.0
O2 O-2 0.762 0.25 0.031 0.9 0.0
Ca1 Ca+2 0 -0.001 0.25 1.007 0.0
O1 O-2 0.004 0.492 0.25 1 0.0
