#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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 Si2 O5'
_chemical_name_mineral           Titanite
_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
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