#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011227.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
loop_
_publ_author_name
'Barnick, M'
_publ_section_title
;
Strukturuntersuchungen des natuerlichen Wollastonits
;
_journal_coden_ASTM              THEBEF
_journal_name_full               'Diss. Univ. Berlin'
_journal_page_first              1
_journal_page_last               43
_journal_volume                  1936
_journal_year                    1936
_chemical_compound_source        'from Cziklova, Banat'
_chemical_formula_structural     'Ca3 (Si3 O9)'
_chemical_formula_sum            'Ca3 O9 Si3'
_chemical_name_mineral           'Wollastonite 2M'
_chemical_name_systematic        'Calcium catena-trisilicate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.41
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.33
_cell_length_b                   7.28
_cell_length_c                   7.07
_cell_volume                     785.5
_exptl_crystal_density_meas      2.91
_cod_database_code               1011227
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Ca2+ 2.000
