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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008151.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9008151
loop_
_publ_author_name
'Trojer, F. J.'
_publ_section_title
;
 The crystal structure of parawollastonite
 Locality: Crestmore, California, USA
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              291
_journal_page_last               308
_journal_volume                  127
_journal_year                    1968
_chemical_formula_sum            'Ca O3 Si'
_chemical_name_mineral           Wollastonite-2M
_space_group_IT_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                 95.404
_cell_angle_gamma                90
_cell_length_a                   15.426
_cell_length_b                   7.320
_cell_length_c                   7.066
_cell_volume                     794.335
_exptl_crystal_density_diffrn    2.914
_[local]_cod_chemical_formula_sum_orig 'Ca Si O3'
_cod_database_code               9008151
_amcsd_database_code             AMCSD#0010345
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.00932 0.00915 0.00394 -0.00006 0.00049 0.00034
Ca2 0.00980 0.00768 0.00840 -0.00023 0.00016 -0.00240
Ca3 0.01087 0.00719 0.00842 0.00194 0.00049 0.00063
Si1 0.00836 0.00206 0.00644 0.00034 -0.00071 -0.00021
Si2 0.00860 0.00413 0.00622 -0.00028 -0.00055 0.00010
Si3 0.00358 0.00999 0.00524 -0.00017 0.00033 0.00044
O1 0.00705 0.01162 0.00038 -0.00097 0.00142 0.00029
O2 0.01207 0.01146 0.00361 -0.00040 0.00389 0.00089
O3 0.01709 0.00388 0.00253 0.00137 -0.00257 -0.00138
O4 0.01505 0.01238 0.00399 0.00040 -0.00317 -0.00146
O5 0.01087 0.00909 0.01805 0.00900 0.00126 -0.00031
O6 0.00872 0.00700 0.01750 0.00467 0.00022 0.00329
O7 0.01685 0.00540 0.00143 0.00467 -0.00317 0.00026
O8 0.01362 0.00649 0.00306 -0.00342 -0.00274 0.00052
O9 0.00920 0.00584 0.00908 -0.00028 0.00520 0.00086
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.24820 0.37580 0.97120
Ca2 0.40110 0.62650 0.73970
Ca3 0.39870 0.12090 0.73640
Si1 0.40760 0.09070 0.23130
Si2 0.40750 0.65980 0.23130
Si3 0.30160 0.37610 0.44320
O1 0.30000 0.37470 0.66850
O2 0.21560 0.37590 0.30310
O3 0.34900 0.13970 0.03280
O4 0.34730 0.61570 0.03480
O5 0.50860 0.12260 0.23880
O6 0.50780 0.61760 0.23470
O7 0.36420 0.19620 0.40600
O8 0.36330 0.55330 0.40670
O9 0.39060 0.87550 0.27670