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 = 24 deg C
;
_database_code_amcsd 487
_chemical_formula_sum 'Fe Si O3'
_cell_length_a 18.418
_cell_length_b 9.078
_cell_length_c 5.2366
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 875.552
_exptl_crystal_density_diffrn  4.003
_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   0.37573  0.65415  0.8746
Fe2   0.37766  0.48567  0.3667
Si1   0.27229  0.3387  0.0493
Si2   0.4731  0.33448  0.7891
O1   0.1848  0.3396  0.0387
O2   0.3118  0.4964  0.0582
O3   0.3025  0.2363  0.8163
O4   0.561  0.3365  0.7868
O5   0.4332  0.4806  0.6932
O6   0.4476  0.2028  0.5865
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   0.00464  0.00764  0.00518  -8e-05  -0.00068  0.00041
Fe2   0.00705  0.0101  0.00628  -0.0011  -0.0021  0.00051
Si1   0.00378  0.00902  0.00485  0.0  -0.00024  -5e-05
Si2   0.00361  0.00643  0.00592  0.00085  -0.00064  -0.00031
O1   0.00378  0.00881  0.00996  -0.00093  -0.00132  0.00154
O2   0.011  0.00902  0.00603  -0.00254  -0.0021  0.00255
O3   0.00601  0.01303  0.00749  0.00144  -0.00147  -0.00347
O4   0.00516  0.01278  0.00906  -0.00296  -0.00308  0.00053
O5   0.00911  0.00948  0.00752  0.00246  0.00049  0.00087
O6   0.00722  0.01081  0.00461  0.00042  0.00029  -0.00118