data_global
_chemical_name_mineral 'Garnet'
loop_
_publ_author_name
'Fujino K'
'Momoi H'
'Sawamoto H'
'Kumazawa M'
_journal_name_full 'American Mineralogist'
_journal_volume 71 
_journal_year 1986
_journal_page_first 781
_journal_page_last 785
_publ_section_title
;
 Crystal structure and chemistry of MnSiO3 tetragonal garnet
;
_database_code_amcsd 0001021
_chemical_formula_sum 'Mn4 Si4 O12'
_cell_length_a 11.774
_cell_length_b 11.774
_cell_length_c 11.636
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1613.065
_exptl_crystal_density_diffrn      4.316
_symmetry_space_group_name_H-M 'I 41/a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+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,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,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,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
MnD1   0.12580   0.00790   0.25900   1.00000
MnD2   0.00000   0.25000   0.62350   1.00000
MnOc1   0.00000   0.00000   0.50000   0.98000
SiOc1   0.00000   0.00000   0.50000   0.02000
SiOc2   0.00000   0.00000   0.00000   0.98000
MnOc2   0.00000   0.00000   0.00000   0.02000
SiT1   0.00000   0.25000   0.37500   1.00000
SiT2   0.00000   0.25000   0.87500   1.00000
SiT3   0.12620   0.01430   0.75970   1.00000
O1   0.03020   0.06170   0.67300   1.00000
O2   0.04650  -0.04110   0.86270   1.00000
O3   0.22240   0.10990   0.80640   1.00000
O4   0.20980  -0.07960   0.70390   1.00000
O5  -0.06490   0.16650   0.46540   1.00000
O6  -0.10340   0.21520   0.78580   1.00000
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
MnD1 0.00485 0.00688 0.01001 -0.00007 0.00111 117.99046
MnD2 0.00934 0.00751 0.00508 -0.00140 0.00000 0.00000
MnOc1 0.00513 0.00583 0.00480 -0.00042 -0.00049 0.00132
SiOc1 0.00513 0.00583 0.00480 -0.00042 -0.00049 -0.00132
SiOc2 0.00309 0.00534 0.00700 -0.00014 0.00042 -0.00035
MnOc2 0.00309 0.00534 0.00700 -0.00014 0.00042 -0.00035
SiT1 0.00716 0.00716 0.00391 0.00000 0.00000 0.00000
SiT2 0.00492 0.00492 0.00151 0.00000 0.00000 0.00000
SiT3 0.00421 0.00442 0.00432 0.00056 0.00042 -0.00153
O1 0.00709 0.00674 0.00412 0.00028 -0.00180 -0.00062
O2 0.00632 0.00534 0.00425 0.00077 0.00118 -0.00153
O3 0.00611 0.00492 0.00789 0.00000 0.00014 -0.00028
O4 0.00653 0.00541 0.00700 -0.00155 0.00153 -0.00153
O5 0.00618 0.00913 0.00309 -0.00211 0.00250 0.00035
O6 0.00386 0.00611 0.00617 0.00140 0.00021 0.00153