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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/18/1521817.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_1521817
loop_
_publ_author_name
'Ranjan, R.'
'Pandey, D.'
'Siruguri, V.'
'Krishna, P.S.R.'
'Paranjpe, S.K.'
_publ_section_title
;
 Novel structural features and phase transition behaviour of (Sr1-x Cax)
 Ti O3 : I. Neutron diffraction study
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              2233
_journal_page_last               2246
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'Ca0.25 O3 Sr0.75 Ti'
_chemical_name_systematic        '(Sr0.75 Ca0.25) Ti O3'
_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                   5.525
_cell_length_b                   5.522
_cell_length_c                   7.7763
_cell_volume                     237.248
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Ranjan_JCOMEL_1999_76.cif
_cod_data_source_block           Ca0.25O3Sr0.75Ti1
_cod_original_cell_volume        237.2475
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Ca0.25 O3 Sr0.75 Ti1'
_cod_database_code               1521817
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
Sr1 Sr+2 -0.001 0.514 0.25 0.75 0.0
Ti1 Ti+4 0 0 0 1 0.0
Ca1 Ca+2 -0.001 0.514 0.25 0.245 0.0
O2 O-2 0.24 0.255 0.017 1 0.0
O1 O-2 -0.041 -0.004 0.25 1 0.0
