data_global
_chemical_name_mineral 'Clinoferrosilite'
loop_
_publ_author_name
'Ohashi Y'
'Burnham C W'
'Finger L W'
_journal_name_full 'American Mineralogist'
_journal_volume 60
_journal_year 1975
_journal_page_first 423
_journal_page_last 434
_publ_section_title
;
 The effect of Ca-Fe substitution on the clinopyroxene crystal structure
 Fs85Wo15
;
_database_code_amcsd 460
_chemical_formula_sum 'Si2 Fe1.7 Ca.3 O6'
_cell_length_a 9.779
_cell_length_b 9.088
_cell_length_c 5.258
_cell_angle_alpha 90.0
_cell_angle_beta 107.39
_cell_angle_gamma 90.0
_cell_volume 445.928
_exptl_crystal_density_diffrn  3.86
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+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   0.0461  0.3387  0.2569  1.0
SiB   0.5455  0.8373  0.2436  1.0
Fe1   0.2512  0.6543  0.2454  1.0
Fe2   0.2534  0.0182  0.2443  0.7
Ca2   0.2534  0.0182  0.2443  0.3
O1a   0.8729  0.3407  0.1601  1.0
O2a   0.1182  0.4948  0.3423  1.0
O3a   0.1002  0.2299  0.5172  1.0
O1b   0.3719  0.836  0.1499  1.0
O2b   0.628  0.9873  0.3656  1.0
O3b   0.6038  0.7192  0.4983  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   0.00529  0.01172  0.01059  0.00129  0.00213  -0.00185
SiB   0.00926  0.00586  0.00995  -0.00301  0.00474  -0.00162
Fe1   0.00794  0.00921  0.00855  0.00086  0.00285  0.00046
Fe2   0.00882  0.03431  0.01008  -0.00043  -0.00024  0.00162
Ca2   0.00882  0.03431  0.01008  -0.00043  -0.00024  0.00162
O1a   0.00574  0.00879  0.00612  0.0  -0.0019  0.00046
O2a   0.02427  0.01716  0.02959  0.00043  0.01803  -0.00116
O3a   0.00265  0.04435  0.02462  0.00516  0.00024  0.02426
O1b   0.01015  0.01464  0.01314  0.0  0.00617  -0.00231
O2b   0.0075  0.00711  0.02449  -0.00816  0.0064  -0.00809
O3b   0.01147  0.02343  0.0125  -0.00301  0.00973  0.00347