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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000608.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_9000608
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 Ca-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            'Ca4.88 Mn1.12 O18 Si6'
_[local]_cod_chemical_formula_sum_orig 'Ca4.88 Mn1.12 Si6 O18'
_chemical_name_mineral           Bustamite
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                99.30
_cell_angle_beta                 100.56
_cell_angle_gamma                83.29
_cell_length_a                   9.994
_cell_length_b                   10.946
_cell_length_c                   7.231
_cell_volume                     764.303
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
Ca1 0.02220 0.77710 0.81790 0.93000 0.00811
Mn1 0.02220 0.77710 0.81790 0.07000 0.00811
Mn2 0.02470 0.77660 0.33330 0.05000 0.00899
Ca2 0.02470 0.77660 0.33330 0.95000 0.00899
Mn3 0.00000 0.50000 0.50000 0.88000 0.00811
Ca3 0.00000 0.50000 0.50000 0.12000 0.00811
Ca4 0.00000 0.50000 0.00000 1.00000 0.00811
Si1 0.22670 0.96400 0.63950 1.00000 0.00646
Si2 0.22960 0.95730 0.19830 1.00000 0.00633
Si3 0.22090 0.17550 0.97270 1.00000 0.00646
Oa1 0.11690 0.57470 0.77480 1.00000 0.01089
Oa2 0.11090 0.57330 0.32000 1.00000 0.00975
Oa3 0.11770 0.31320 0.48040 1.00000 0.00912
Ob1 0.11920 0.86590 0.62640 1.00000 0.01507
Ob2 0.13530 0.84830 0.11350 1.00000 0.01254
Ob3 0.10840 0.29250 0.97720 1.00000 0.00963
Oc1 0.22800 0.99270 0.42570 1.00000 0.01596
Oc2 0.17470 0.08800 0.11410 1.00000 0.01026
Oc3 0.17870 0.09880 0.75600 1.00000 0.01051
_cod_database_code 9000608