data_global
_chemical_name_mineral 'Ferrosilite'
loop_
_publ_author_name
'Sueno S'
'Cameron M'
'Prewitt C T'
_journal_name_full 'American Mineralogist'
_journal_volume 61
_journal_year 1976
_journal_page_first 38
_journal_page_last 53
_publ_section_title
;
 Orthoferrosilite: High-temperature crystal chemistry
 T = 800 deg C
;
_database_code_amcsd 490
_chemical_formula_sum 'Fe Si O3'
_cell_length_a 18.569
_cell_length_b 9.16
_cell_length_c 5.2974
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 901.046
_exptl_crystal_density_diffrn  3.89
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1   0.37499  0.6513  0.8926
Fe2   0.37666  0.4885  0.3879
Si1   0.27259  0.3369  0.0644
Si2   0.47462  0.3358  0.7783
O1A   0.1855  0.339  0.0605
O2A   0.3115  0.4926  0.0832
O3A   0.3011  0.245  0.8227
O1B   0.5617  0.3392  0.7771
O2B   0.4339  0.4832  0.7064
O3B   0.4488  0.2167  0.5604
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
Fe1   0.02323  0.02623  0.01879  0.00121  -0.00319  0.00128
Fe2   0.03144  0.03758  0.02754  -0.00241  -0.00957  0.00079
Si1   0.01275  0.02274  0.01491  -0.00224  -5e-05  -0.0027
Si2   0.01415  0.02015  0.01651  0.00215  -0.00204  0.00219
O1A   0.01153  0.03571  0.01962  -0.00302  0.00553  0.00275
O2A   0.02935  0.02852  0.02927  -0.00724  -0.00199  0.00032
O3A   0.01817  0.05496  0.01999  0.00086  0.00304  -0.01795
O1B   0.01205  0.03439  0.02744  -0.00491  -0.00219  -0.0013
O2B   0.03127  0.02818  0.02519  0.01301  -0.0006  0.00489
O3B   0.02411  0.0397  0.02724  -0.0062  0.00374  -0.01608