data_global
_amcsd_formula_title 'MnSi2O5'
loop_
_publ_author_name
'Arlt T'
'Armbruster T'
'Ulmer P'
'Peters T'
_journal_name_full 'American Mineralogist'
_journal_volume 83 
_journal_year 1998
_journal_page_first 657
_journal_page_last 660
_publ_section_title
;
 MnSi2O5 with the titanite structure: A new high-pressure phase in
 the MnO-SiO2 binary
;
_database_code_amcsd 0002012
_chemical_formula_sum 'Mn Si2 O5'
_cell_length_a 6.332
_cell_length_b 8.161
_cell_length_c 6.583
_cell_angle_alpha 90
_cell_angle_beta 114.459
_cell_angle_gamma 90
_cell_volume 309.651
_exptl_crystal_density_diffrn      4.099
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_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