data_global
_chemical_name_mineral 'Ferrobustamite'
loop_
_publ_author_name
'Rapoport P A'
'Burnham C W'
'Ferrobustamite: The crystal structures of two Ca'
'Fe bustamite-type pyroxenoids'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 138 
_journal_year 1973
_journal_page_first 419
_journal_page_last 438
_publ_section_title
;
 Note: Sample Wo50Fs50
;
_database_code_amcsd 0020117
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Ca.502 Fe.498) Si O3'
_cell_length_a 7.691
_cell_length_b 7.112
_cell_length_c 13.765
_cell_angle_alpha 90.367
_cell_angle_beta 95.317
_cell_angle_gamma 103.967
_cell_volume 727.197
_exptl_crystal_density_diffrn      3.398
_symmetry_space_group_name_H-M 'A -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-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
Ca1   0.20670   0.42660   0.37310   0.23000   0.01178
Ca2   0.19890   0.93910   0.37590   0.78000   0.01039
Ca3   0.50000   0.25000   0.25000   0.07000   0.00912
Ca4   0.50000   0.75000   0.25000   0.92000   0.00887
Fe1   0.20670   0.42660   0.37310   0.77000   0.01178
Fe2   0.19890   0.93910   0.37590   0.22000   0.01039
Fe3   0.50000   0.25000   0.25000   0.93000   0.00912
Fe4   0.50000   0.75000   0.25000   0.08000   0.00887
Si1   0.17510   0.39040   0.63680   1.00000   0.00823
Si2   0.17750   0.94260   0.63120   1.00000   0.00899
Si3   0.39350   0.71790   0.52260   1.00000   0.00785
O1   0.43040   0.23760   0.40110   1.00000   0.01013
O2   0.40210   0.70960   0.40680   1.00000   0.01494
O3   0.31410   0.47240   0.73120   1.00000   0.01494
O4   0.30320   0.92790   0.73030   1.00000   0.01267
O5   0.02760   0.61550   0.35100   1.00000   0.01976
O6   0.02950   0.16380   0.37440   1.00000   0.02229
O7   0.25400   0.51080   0.54240   1.00000   0.01330
O8   0.27400   0.88000   0.53880   1.00000   0.01279
O9   0.18660   0.17030   0.61760   1.00000   0.02723