#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/59/1525944.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_1525944
loop_
_publ_author_name
'Dunyushkina, L.A.'
'Gorbunov, Yu.A.'
_publ_section_title
;
 Effect of crystal structure on the electrical properties of Ca Ti1-x Fex
 O3-d
;
_journal_name_full               'Neorganicheskie Materialy'
_journal_page_first              1364
_journal_page_last               1369
_journal_volume                  37
_journal_year                    2001
_chemical_formula_sum            'Ca0.997 Fe0.256 O2.876 Ti0.75'
_chemical_name_systematic        'Ca0.997 (Ti0.75 Fe0.256) O2.876'
_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                   5.3922
_cell_length_b                   5.4284
_cell_length_c                   7.6559
_cell_volume                     224.096
_citation_journal_id_ASTM        NMATEI
_cod_data_source_file            Dunyushkina_NMATEI_2001_1096.cif
_cod_data_source_block           Ca0.997Fe0.256O2.876Ti0.75
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_database_code               1525944
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+2 -0.002 0.49 0.004 0.128 0.0
Ca1 Ca+2 -0.027 0.015 0.25 0.997 0.0
O2 O-2 0.75 0.248 0.006 0.938 0.0
O1 O-2 0.029 0.502 0.25 1 0.0
Ti1 Ti+4 0.012 0.507 -0.001 0.375 0.0
