#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008153.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_1008153
_chemical_name_systematic          'Calcium dititanium(III) oxide'
_chemical_formula_structural       'Ca Ti2 O4'
_chemical_formula_sum              'Ca O4 Ti2'
_publ_section_title
;
Determination de la structure de Ti~2~ Ca O~4~ par la methode
statistique
;
loop_
_publ_author_name
  'Bertaut, F'
  'Blum, P'
_journal_name_full                 'Journal de Physique et du Radium'
_journal_coden_ASTM                JPRAAJ
_journal_volume                    17
_journal_year                      1956
_journal_page_first                517
_journal_page_last                 518
_cell_length_a                     9.727
_cell_length_b                     9.976
_cell_length_c                     3.136
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       304.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'B b m m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,1/2-y,z'
  '-x,1/2+y,z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,1/2+y,-z'
  'x,1/2-y,-z'
  '1/2+x,y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti3+   3.000
  Ca2+   2.000
  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
  Ti1   Ti3+   8 f 0.126 0.065 0. 1.  0 d
  Ca1   Ca2+   4 c 0.384 0.25 0. 1.  0 d
  O1    O2-    4 b 0.5 0. 0. 1.  0 d
  O2    O2-    4 c 0.06 0.25 0. 1.  0 d
  O3    O2-    8 f 0.236 -0.1 0. 1.  0 d
_refine_ls_R_factor_all            0.16