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 = 400 deg C
;
_database_code_amcsd 488
_chemical_formula_sum 'Fe Si O3'
_cell_length_a 18.484
_cell_length_b 9.124
_cell_length_c 5.2593
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 886.97
_exptl_crystal_density_diffrn  3.952
_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   0.37554  0.65283  0.8823
Fe2   0.37724  0.48683  0.3748
Si1   0.27223  0.3384  0.0562
Si2   0.47356  0.3348  0.7862
O1A   0.1852  0.3386  0.049
O2A   0.3113  0.4951  0.0695
O3A   0.3022  0.2406  0.8204
O1B   0.5613  0.338  0.7838
O2B   0.4334  0.4806  0.6965
O3B   0.4481  0.2073  0.5782
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   0.01333  0.01611  0.01176  -0.00068  -0.00153  0.00041
Fe2   0.01835  0.02201  0.01592  -0.00179  -0.00581  0.00141
Si1   0.00883  0.0151  0.00893  -0.00197  0.00049  -0.00017
Si2   0.00744  0.01328  0.01062  0.00017  -0.00108  0.00114
O1A   0.00831  0.02016  0.01625  -0.00094  -0.00064  -0.00163
O2A   0.01644  0.01679  0.01717  -0.00538  -0.00098  0.00129
O3A   0.0116  0.03104  0.01236  0.00068  -0.00182  -0.00892
O1B   0.00744  0.02155  0.01728  -0.00103  -0.00123  7e-05
O2B   0.01783  0.01776  0.01595  0.00752  -0.00182  0.0062
O3B   0.01627  0.02054  0.011  -0.00085  0.00167  -0.00693