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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000611.cif $
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#
# 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_9000611
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 SRN, from
 Rouma, Island of Los, Guinea
;
_journal_name_full               'American Mineralogist'
_journal_page_first              274
_journal_page_last               288
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Ca0.34 Mn1.66 Na O9 Si3'
_chemical_name_mineral           Serandite
_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                99.10
_cell_angle_beta                 100.51
_cell_angle_gamma                82.49
_cell_length_a                   9.909
_cell_length_b                   10.667
_cell_length_c                   6.913
_cell_volume                     705.483
_exptl_crystal_density_diffrn    3.352
_[local]_cod_chemical_formula_sum_orig 'Mn1.66 Ca.34 Na Si3 O9'
_cod_database_code               9000611
_amcsd_database_code             AMCSD#0000622
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
Mn1 0.00520 0.64310 0.90620 0.66000 0.01013
Ca1 0.00520 0.64310 0.90620 0.34000 0.01013
Mn2 0.00820 0.64160 0.41580 1.00000 0.01216
Na3 0.04620 0.89770 0.24730 1.00000 0.02001
Si1 0.22160 0.06160 0.09630 1.00000 0.00798
Si2 0.22160 0.07210 0.54560 1.00000 0.00811
Si3 0.20170 0.84460 0.75970 1.00000 0.00811
Oa1 0.11570 0.44640 0.89010 1.00000 0.01140
Oa2 0.11320 0.44060 0.39690 1.00000 0.01203
Oa3 0.13460 0.68920 0.21330 1.00000 0.01127
Ob1 0.13360 0.18310 0.00160 1.00000 0.01343
Ob2 0.14300 0.19840 0.65160 1.00000 0.01178
Ob3 0.11130 0.72730 0.70110 1.00000 0.01254
Oc1 0.17250 0.06570 0.30900 1.00000 0.01115
Oc2 0.15810 0.94740 0.59590 1.00000 0.01165
Oc3 0.16230 0.93180 0.96760 1.00000 0.01254