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
 Fs80Wo20
;
_database_code_amcsd 459
_chemical_formula_sum 'Fe1.6 Ca.4 Si2 O6'
_cell_length_a 9.76
_cell_length_b 9.057
_cell_length_c 5.234
_cell_angle_alpha 90.0
_cell_angle_beta 106.3
_cell_angle_gamma 90.0
_cell_volume 444.07
_exptl_crystal_density_diffrn  3.852
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Fe1   0.0  0.905  0.25  1.0  0.00811
Fe2   0.0  0.2751  0.25  0.6  0.02254
Ca   0.0  0.2751  0.25  0.4  0.02254
Si   0.2937  0.0891  0.244  1.0  0.00823
O1   0.1214  0.0893  0.1535  1.0  0.00988
O2   0.3712  0.2417  0.348  1.0  0.01938
O3   0.3517  0.0261  -0.002  1.0  0.01444
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   0.00445  0.0064  0.01354  0.0  0.00265  0.0
Fe2   0.01449  0.04368  0.01279  0.0  0.00925  0.0
Ca   0.01449  0.04368  0.01279  0.0  0.00925  0.0
Si   0.00289  0.0069  0.01391  0.0009  0.00117  -0.00207
O1   0.00249  0.00985  0.01492  -0.0015  0.0041  -0.00053
O2   0.008  0.01043  0.03516  0.0037  -0.00079  -0.01111
O3   0.00547  0.02331  0.014  -0.00542  0.002  -0.00731