#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1011210.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_1011210
_chemical_name_systematic          'Calcium titanate'
_chemical_name_mineral             'Perovskite'
_chemical_compound_source          'from Zermatt, Swiss Alps'
_chemical_formula_structural       'Ca (Ti O3)'
_chemical_formula_sum              'Ca O3 Ti'
_publ_section_title
;
Die Kristallstruktur von Perowskit und verwandter Verbindungen
;
_publ_author_name                  'Barth, T'
_journal_name_full                 'Norsk Geologisk Tidsskrift'
_journal_coden_ASTM                NOGTAO
_journal_volume                    8
_journal_year                      1925
_journal_page_first                201
_journal_page_last                 216
_cell_length_a                     5.302
_cell_length_b                     5.366
_cell_length_c                     3.777
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       107.5
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.98
_symmetry_space_group_name_H-M     'C m m m'
_symmetry_Int_Tables_number        65
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,y,z'
  'x,-y,z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Ti4+   4.000
  O2-   -2.000
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
  Ca1   Ca2+   2 b 0.5 0. 0. 1.  0 d
  Ti1   Ti4+   2 d 0. 0. 0.5 1.  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    4 f 0.25 0.25 0.5 1.  0 d