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 = 500 C
;
_database_code_amcsd 365
_chemical_formula_sum 'Si2 Mg.635 Fe1.332 Ca.032 O6'
_cell_length_a 18.429
_cell_length_b 9.028
_cell_length_c 5.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 875.143
_exptl_crystal_density_diffrn  3.693
_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
Sia   0.2719  0.3392  0.0572  1.0
Sib   0.4745  0.3362  0.7874  1.0
Mg1   0.3752  0.6532  0.8841  0.576
Fe1   0.3752  0.6532  0.8841  0.423
Fe2   0.3772  0.485  0.3777  0.909
Mg2   0.3772  0.485  0.3777  0.059
Ca2   0.3772  0.485  0.3777  0.032
O1a   0.1841  0.3377  0.0522  1.0
O2a   0.312  0.4952  0.0684  1.0
O3a   0.3019  0.2374  -0.1778  1.0
O1b   0.5627  0.3384  0.7859  1.0
O2b   0.4345  0.4831  0.7031  1.0
O3b   0.4481  0.2112  0.5757  1.0
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
Sia   0.01273  0.01891  0.01919  -0.00059  0.00123  -0.00079
Sib   0.01721  0.01726  0.01587  0.00042  0.00059  0.00031
Mg1   0.01635  0.02226  0.01662  -0.00101  -0.00187  -0.00053
Fe1   0.01635  0.02226  0.01662  -0.00101  -0.00187  -0.00053
Fe2   0.02546  0.02808  0.02188  -0.00177  -0.008  0.00077
Mg2   0.02546  0.02808  0.02188  -0.00177  -0.008  0.00077
Ca2   0.02546  0.02808  0.02188  -0.00177  -0.008  0.00077
O1a   0.01462  0.02151  0.01238  0.00084  -0.00098  -0.00115
O2a   0.02564  0.01998  0.02499  0.00725  -0.0001  -0.00859
O3a   0.01617  0.0417  0.02572  -0.01197  -0.00044  0.00621
O1b   0.02288  0.02275  0.01341  -0.00084  -0.00398  -0.00075
O2b   0.02306  0.02126  0.01682  -0.00143  0.00486  -0.00383
O3b   0.0117  0.03658  0.02728  -0.00228  -0.0027  -0.00897