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 = 600 deg C
;
_database_code_amcsd 489
_chemical_formula_sum 'Fe Si O3'
_cell_length_a 18.527
_cell_length_b 9.145
_cell_length_c 5.2756
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 893.842
_exptl_crystal_density_diffrn  3.922
_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   0.37517  0.65204  0.8869
Fe2   0.37714  0.4876  0.3805
Si1   0.27247  0.3376  0.0598
Si2   0.47411  0.335  0.7827
O1A   0.1854  0.3393  0.0532
O2A   0.3112  0.4932  0.0756
O3A   0.3014  0.2434  0.8192
O1B   0.5613  0.3379  0.7812
O2B   0.434  0.4825  0.7011
O3B   0.4487  0.21  0.5719
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   0.01774  0.02123  0.01541  0.00077  -0.00257  0.00081
Fe2   0.024  0.03004  0.02202  -0.00189  -0.00758  0.00161
Si1   0.01165  0.01792  0.01189  -0.00223  -5e-05  -0.00127
Si2   0.01113  0.01801  0.01224  0.00155  -0.00149  -0.001
O1A   0.01165  0.0236  0.01992  -0.00129  0.00025  -0.00039
O2A   0.02991  0.02029  0.02279  -0.00695  -0.00129  0.00059
O3A   0.01391  0.03711  0.01747  0.0  -0.00149  -0.01569
O1B   0.01461  0.0311  0.01956  -0.00532  -0.00154  0.00149
O2B   0.02556  0.02025  0.02208  0.00824  -0.00327  0.00288
O3B   0.02035  0.02805  0.0182  -0.00472  0.00436  -0.00628