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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000606.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_9000606
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-BS,
 from Mitsuka, Gifu, Japan
;
_journal_name_full               'American Mineralogist'
_journal_page_first              274
_journal_page_last               288
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Ca0.36 Mn0.64 O3 Si'
_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                99.58
_cell_angle_beta                 99.99
_cell_angle_gamma                83.79
_cell_length_a                   9.807
_cell_length_b                   10.680
_cell_length_c                   7.091
_cell_volume                     718.832
_database_code_amcsd             0000618
_exptl_crystal_density_diffrn    3.484
_cod_original_formula_sum        '(Mn.64 Ca.36) Si O3'
_cod_database_code               9000606
loop_
_space_group_symop_operation_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 0.02410 0.77130 0.82270 0.92000 0.01216
Ca1 0.02410 0.77130 0.82270 0.08000 0.01216
Mn2 0.02250 0.77530 0.33870 0.51000 0.01178
Ca2 0.02250 0.77530 0.33870 0.49000 0.01178
Mn3 0.00000 0.50000 0.50000 0.81000 0.00925
Ca3 0.00000 0.50000 0.50000 0.19000 0.00925
Ca4 0.00000 0.50000 0.00000 0.83000 0.00937
Mn4 0.00000 0.50000 0.00000 0.17000 0.00937
Si1 0.21950 0.95650 0.64350 1.00000 0.00684
Si2 0.22230 0.95170 0.19670 1.00000 0.00671
Si3 0.21840 0.17640 0.97780 1.00000 0.00659
Oa1 0.12000 0.58020 0.77660 1.00000 0.01418
Oa2 0.11410 0.57670 0.31740 1.00000 0.01532
Oa3 0.11710 0.31370 0.47760 1.00000 0.01039
Ob1 0.11060 0.85680 0.63990 1.00000 0.02330
Ob2 0.12970 0.83790 0.10260 1.00000 0.02115
Ob3 0.10850 0.29770 0.98460 1.00000 0.00988
Oc1 0.21110 0.97990 0.42410 1.00000 0.03103
Oc2 0.16780 0.08760 0.12060 1.00000 0.01254
Oc3 0.17380 0.09740 0.75750 1.00000 0.01229