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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000607.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_9000607
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 BS, from
 Hijikuzu, Iwate, Japan
;
_journal_name_full               'American Mineralogist'
_journal_page_first              274
_journal_page_last               288
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Ca3.11 Mn2.89 O18 Si6'
_chemical_name_mineral           Bustamite
_space_group_IT_number           2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                99.53
_cell_angle_beta                 99.71
_cell_angle_gamma                83.83
_cell_length_a                   9.864
_cell_length_b                   10.790
_cell_length_c                   7.139
_cell_volume                     736.123
_exptl_crystal_density_diffrn    3.338
_[local]_cod_chemical_formula_sum_orig 'Mn2.89 Ca3.11 Si6 O18'
_cod_database_code               9000607
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Mn1 0.02450 0.77210 0.82570 0.87000 0.00849
Ca1 0.02450 0.77210 0.82570 0.13000 0.00849
Ca2 0.02310 0.77830 0.34100 0.93000 0.00912
Mn2 0.02310 0.77830 0.34100 0.07000 0.00912
Mn3 0.00000 0.50000 0.50000 1.00000 0.00697
Ca4 0.00000 0.50000 0.00000 0.99000 0.00823
Mn4 0.00000 0.50000 0.00000 0.01000 0.00823
Si1 0.22260 0.95660 0.64730 1.00000 0.00608
Si2 0.22350 0.95340 0.19780 1.00000 0.00633
Si3 0.22010 0.17570 0.98010 1.00000 0.00608
Oa1 0.11780 0.58030 0.77570 1.00000 0.00975
Oa2 0.11390 0.57300 0.31700 1.00000 0.01064
Oa3 0.11640 0.31350 0.47440 1.00000 0.00950
Ob1 0.11330 0.85870 0.64910 1.00000 0.01494
Ob2 0.13280 0.84020 0.10100 1.00000 0.01381
Ob3 0.10950 0.29610 0.98490 1.00000 0.00912
Oc1 0.21050 0.97870 0.42590 1.00000 0.01849
Oc2 0.16870 0.08870 0.12210 1.00000 0.01026
Oc3 0.17870 0.09660 0.76050 1.00000 0.01013