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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000609.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_9000609
loop_
_publ_author_name
'Ohashi, Y.'
'Finger, L. W.'
_publ_section_title
;
 The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
 wollastonite, and the pectolite-schizolite-serandite series
 sample Mn-WO, from Broken Hill, New South Wales, Australia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              274
_journal_page_last               288
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Ca0.96 Mn0.04 O3 Si'
_chemical_name_mineral           Wollastonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                99.51
_cell_angle_beta                 100.51
_cell_angle_gamma                83.43
_cell_length_a                   10.121
_cell_length_b                   11.070
_cell_length_c                   7.312
_cell_volume                     791.412
_exptl_crystal_density_diffrn    2.940
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_621'
_[local]_cod_chemical_formula_sum_orig '(Ca.96 Mn.04) Si O3'
_cod_database_code               9000609
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.02080 0.78070 0.07720 0.95000 0.00735
Mn1 0.02080 0.78070 0.07720 0.05000 0.00735
Ca2 0.01710 0.78060 0.57090 0.97000 0.00735
Mn2 0.01710 0.78060 0.57090 0.03000 0.00735
Ca3 0.01440 0.48850 0.25040 0.96000 0.00684
Mn3 0.01440 0.48850 0.25040 0.04000 0.00684
Si1 0.22650 0.95830 0.88770 1.00000 0.00532
Si2 0.22670 0.95770 0.45370 1.00000 0.00557
Si3 0.22640 0.17070 0.22360 1.00000 0.00532
Oa1 0.11630 0.57970 0.03810 1.00000 0.00963
Oa2 0.11690 0.58140 0.56110 1.00000 0.00963
Oa3 0.11490 0.31410 0.73070 1.00000 0.00861
Ob1 0.12390 0.85840 0.87450 1.00000 0.01026
Ob2 0.12300 0.85770 0.36690 1.00000 0.01115
Ob3 0.11520 0.28640 0.22670 1.00000 0.00709
Oc1 0.22110 0.99630 0.67850 1.00000 0.01292
Oc2 0.18200 0.08860 0.37040 1.00000 0.00887
Oc3 0.18270 0.09070 0.01210 1.00000 0.00925