data_global
_chemical_name_mineral 'Ferrosilite'
loop_
_publ_author_name
'Smyth J R'
_journal_name_full 'American Mineralogist'
_journal_volume 58 
_journal_year 1973
_journal_page_first 636
_journal_page_last 648
_publ_section_title
;
 An orthopyroxene structure up to 850 C
 T = 850 C
;
_database_code_amcsd 0000367
_chemical_formula_sum 'Mg1.318 Fe.65 Ca.032 Si2 O6'
_cell_length_a 18.546
_cell_length_b 9.081
_cell_length_c 5.298
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 892.269
_exptl_crystal_density_diffrn      3.302
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg1   0.37460   0.65140   0.89190   0.49300 ?
Fe1   0.37460   0.65140   0.89190   0.50700 ?
Fe2   0.37670   0.48560   0.39050   0.14300 ?
Mg2   0.37670   0.48560   0.39050   0.82500 ?
Ca2   0.37670   0.48560   0.39050   0.03200 ?
Sia   0.27200   0.33890   0.06440   1.00000 ?
Sib   0.47500   0.33720   0.77840   1.00000 ?
O1a   0.18410   0.33740   0.05500   1.00000   0.05281
O2a   0.31260   0.49500   0.07730   1.00000   0.03964
O3a   0.29870   0.23940  -0.17240   1.00000   0.03939
O1b   0.56210   0.34100   0.77460   1.00000 ?
O2b   0.43480   0.48440   0.71330   1.00000   0.03901
O3b   0.45040   0.22280   0.55290   1.00000   0.04420
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
Mg1 0.00767 0.03848 0.02614 -0.00264 -0.00418 0.00141
Fe1 0.00767 0.03848 0.02614 -0.00264 -0.00418 0.00141
Fe2 0.02893 0.05172 0.03302 -0.00205 -0.01249 0.00405
Mg2 0.02893 0.05172 0.03302 -0.00205 -0.01249 0.00405
Ca2 0.02893 0.05172 0.03302 -0.00205 -0.01249 0.00405
Sia 0.01655 0.03534 0.01917 0.00085 -0.00299 -0.00058
Sib 0.01324 0.03467 0.02248 0.00555 -0.00005 0.00202
O1b 0.05245 0.06480 0.03295 0.01237 -0.01931 0.00417