#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011220.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_1011220
_chemical_name_systematic          'Calcium titanium silicate oxide'
_chemical_name_mineral             'Titanite'
_chemical_compound_source          'from Lindvikskollen, Krageroe, Norway'
_chemical_formula_structural       'Ca Ti (Si O4) O'
_chemical_formula_sum              'Ca O5 Si Ti'
_publ_section_title                'The crystal structure of titanite'
loop_
_publ_author_name                  'Zachariasen, W H'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    73
_journal_year                      1930
_journal_page_first                7
_journal_page_last                 16
_cell_length_a                     6.55(1)
_cell_length_b                     8.70(1)
_cell_length_c                     7.43(1)
_cell_angle_alpha                  90
_cell_angle_beta                   119.72
_cell_angle_gamma                  90
_cell_volume                       367.7
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.52
_symmetry_space_group_name_H-M     'C 1 2/c 1 S'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '-x,-y,1/2-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,-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
  Ca2+   2.000
  Ti4+   4.000
  Si4+   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+   4 e 0. -0.0833 0. 1.  0 d
  Ti1   Ti4+   4 c 0.25 0.25 0.25 1.  0 d
  Si1   Si4+   4 e 0. -0.431 0. 1.  0 d
  O1    O2-    4 e 0. 0.1875 0. 1.  0 d
  O2    O2-    8 f 0.25 0.461 0.15 1.  0 d
  O3    O2-    8 f -0.0278 -0.322 0.15 1.  0 d
_cod_database_code 1011220