#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/21/1542143.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_1542143
loop_
_publ_author_name
'Naray-Szabo, S.'
_publ_section_title
;
 Der Strukturtyp des Perowskits (Ca Ti O3)
;
_journal_name_full               Naturwissenschaften
_journal_page_first              202
_journal_page_last               203
_journal_volume                  31
_journal_year                    1943
_chemical_formula_sum            'Ca O3 Ti'
_chemical_name_systematic        'Ca (Ti O3)'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6
_cell_length_b                   7.6
_cell_length_c                   7.6
_cell_volume                     438.976
_citation_journal_id_ASTM        NATWAY
_cod_data_source_file            Naray-Szabo_NATWAY_1943_1157.cif
_cod_data_source_block           Ca1O3Ti1
_cod_original_formula_sum        'Ca1 O3 Ti1'
_cod_database_code               1542143
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,z
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
Ca2 Ca+2 0.25 0.25 0.75 1 0.0
O1 O-2 0 0.25 0.93 1 0.0
O5 O-2 0.54 0.53 0.25 1 0.0
Ti3 Ti+4 0 0 0.5 1 0.0
Ca4 Ca+2 0.75 0.25 0.75 1 0.0
Ti4 Ti+4 0.5 0 0.5 1 0.0
Ti2 Ti+4 0.5 0 0 1 0.0
Ca3 Ca+2 0.75 0.25 0.25 1 0.0
O4 O-2 0.25 0.5 0.455 1 0.0
Ca1 Ca+2 0.25 0.25 0.25 1 0.0
O7 O-2 0.25 0.5 0.045 1 0.0
O2 O-2 0.98 0.455 0.25 1 0.0
O3 O-2 0 0.25 0.57 1 0.0
O6 O-2 0.5 0.25 0.07 1 0.0
Ti1 Ti+4 0 0 0 1 0.0
O8 O-2 0.5 0.25 0.435 1 0.0
