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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/9/00/05/9000532.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_9000532
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;Braunite: its structure and relationship to bixbyite, and some insights on
 the genealogy of fluorite derivative structures
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1226
_journal_page_last               1240
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'Mn7 O12 Si'
_chemical_name_mineral           Braunite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.408
_cell_length_b                   9.408
_cell_length_c                   18.668
_cell_volume                     1652.313
_exptl_crystal_density_diffrn    4.861
_[local]_cod_cif_authors_sg_H-M  'I 41/a c d'
_[local]_cod_chemical_formula_sum_orig 'Mn7 Si O12'
_cod_database_code               9000532
_amcsd_database_code             AMCSD#0000542
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.01569 0.01569 0.00706 -0.01076 0.00000 0.00000
Mn2 0.00668 0.00789 0.00671 -0.00148 -0.00125 0.00027
Mn3 0.00762 0.00614 0.00724 0.00000 0.00107 0.00000
Mn4 0.00695 0.00695 0.00671 -0.00076 -0.00018 0.00018
Si 0.00583 0.00583 0.00847 0.00000 0.00000 0.00000
O1 0.01067 0.00843 0.00971 0.00076 -0.00044 -0.00018
O2 0.00695 0.00655 0.01024 -0.00103 -0.00712 0.00276
O3 0.01013 0.00695 0.01183 0.00031 -0.00205 0.00053
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 0.00000 0.25000 0.12500
Mn2 0.00000 0.00000 0.00000
Mn3 0.25000 0.21570 0.00000
Mn4 0.23180 0.48180 0.12500
Si 0.00000 0.25000 0.37500
O1 0.14870 0.85370 0.94530
O2 0.14570 0.07340 0.05690
O3 0.07870 0.13470 0.92500