#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001951.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_9001951
loop_
_publ_author_name
'Arlt, T.'
'Armbruster, T.'
'Ulmer, P.'
'Peters, T.'
_publ_section_title
;
 MnSi2O5 with the titanite structure: A new high-pressure phase in
 the MnO-SiO2 binary
;
_journal_name_full               'American Mineralogist'
_journal_page_first              657
_journal_page_last               660
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum            'Mn O5 Si2'
_chemical_name_mineral           Titanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.459
_cell_angle_gamma                90
_cell_length_a                   6.332
_cell_length_b                   8.161
_cell_length_c                   6.583
_cell_volume                     309.651
_exptl_crystal_density_diffrn    4.099
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2011'
_[local]_cod_chemical_formula_sum_orig 'Mn Si2 O5'
_cod_database_code               9001951
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
Mn 0.00000 0.32050 0.25000
Si(M) 0.00000 0.00000 0.00000
Si(T) 0.00000 0.32340 0.75000
O1 0.00000 0.06490 0.25000
O2 -0.19790 0.55180 0.09130
O3 0.09190 0.20760 0.60180
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
Mn 0.01110 0.00580 0.01070 0.00000 0.00400 0.00000
Si(M) 0.00620 0.00540 0.00580 0.00030 0.00280 -0.00010
Si(T) 0.00580 0.00490 0.00580 0.00000 0.00240 0.00000
O1 0.00700 0.00700 0.00400 0.00000 0.00100 0.00000
O2 0.00740 0.00950 0.01030 -0.00130 0.00350 -0.00310
O3 0.01000 0.00530 0.00900 -0.00100 0.00570 -0.00090