#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011227.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_1011227
_chemical_name_systematic          'Calcium catena-trisilicate'
_chemical_name_mineral             'Wollastonite 2M'
_chemical_compound_source          'from Cziklova, Banat'
_chemical_formula_structural       'Ca3 (Si3 O9)'
_chemical_formula_sum              'Ca3 O9 Si3'
_publ_section_title
;
Strukturuntersuchungen des natuerlichen Wollastonits
;
loop_
_publ_author_name                  'Barnick, M'
_journal_name_full                 'Diss. Univ. Berlin'
_journal_coden_ASTM                THEBEF
_journal_volume                    1936
_journal_year                      1936
_journal_page_first                1
_journal_page_last                 43
_cell_length_a                     15.33
_cell_length_b                     7.28
_cell_length_c                     7.07
_cell_angle_alpha                  90
_cell_angle_beta                   95.41
_cell_angle_gamma                  90
_cell_volume                       785.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.91
_symmetry_space_group_name_H-M     'P 1 21/a 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  Si4+   4.000
  Ca2+   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
  O1    O2-    4 e 0.2861 0.125 0.6722 1.  0 d
  O2    O2-    4 e 0.2861 0.125 0.3083 1.  0 d
  O3    O2-    4 e 0.4083 0.3056 0.4667 1.  0 d
  O4    O2-    4 e 0.15 0.3056 0.8333 1.  0 d
  O5    O2-    4 e 0.15 0.3056 0.2028 1.  0 d
  O6    O2-    4 e 0.1361 0.125 0.5222 1.  0 d
  O7    O2-    4 e 0.4083 -0.0556 0.4667 1.  0 d
  O8    O2-    4 e 0.15 -0.0556 0.8333 1.  0 d
  O9    O2-    4 e 0.15 -0.0556 0.2028 1.  0 d
  Si1   Si4+   4 e 0.3444 0.125 0.4778 1.  0 d
  Si2   Si4+   4 e 0.1833 0.125 0.7139 1.  0 d
  Si3   Si4+   4 e 0.1833 0.125 0.3028 1.  0 d
  Ca1   Ca2+   4 e 0.2361 0.125 0. 1.  0 d
  Ca2   Ca2+   4 e 0.0527 0.125 0.775 1.  0 d
  Ca3   Ca2+   4 e 0.4444 0.125 0.1889 1.  0 d
_cod_database_code 1011227