#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011220.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
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title              'The crystal structure of titanite'
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              7
_journal_page_last               16
_journal_volume                  73
_journal_year                    1930
_chemical_compound_source        'from Lindvikskollen, Krageroe, Norway'
_chemical_formula_structural     'Ca Ti (Si O4) O'
_chemical_formula_sum            'Ca O5 Si Ti'
_chemical_name_mineral           Titanite
_chemical_name_systematic        'Calcium titanium silicate oxide'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1 S'
_cell_angle_alpha                90
_cell_angle_beta                 119.72
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.55(1)
_cell_length_b                   8.70(1)
_cell_length_c                   7.43(1)
_cell_volume                     367.7
_exptl_crystal_density_meas      3.52
_cod_database_code               1011220
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Ti4+ 4.000
Si4+ 4.000
O2- -2.000
