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 Wo79Fs21
;
_database_code_amcsd 0020118
_chemical_compound_source 'Skye, Scotland'
_chemical_formula_sum 'Ca2.37 Fe.63 Si3 O9'
_cell_length_a 7.832
_cell_length_b 7.229
_cell_length_c 13.925
_cell_angle_alpha 90.017
_cell_angle_beta 95.4
_cell_angle_gamma 103.35
_cell_volume 763.493
_exptl_crystal_density_diffrn      3.118
_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   0.20000   0.42180   0.37760   1.00000   0.00899
Ca2   0.19940   0.92840   0.37550   0.82000   0.01330
Ca3   0.50000   0.25000   0.25000   0.55000   0.00165
Ca4   0.50000   0.75000   0.25000   0.55000   0.01862
Fe2   0.19940   0.92840   0.37550   0.18000   0.01330
Fe3   0.50000   0.25000   0.25000   0.45000   0.00165
Fe4   0.50000   0.75000   0.25000   0.45000   0.01862
Si1   0.18770   0.39800   0.63440   1.00000   0.01697
Si2   0.19020   0.94750   0.63460   1.00000   0.01938
Si3   0.39730   0.72440   0.52260   1.00000   0.01140
O1   0.42500   0.23300   0.40300   1.00000   0.02660
O2   0.41400   0.72700   0.41000   1.00000   0.01393
O3   0.31800   0.47100   0.73100   1.00000   0.01773
O4   0.30200   0.93600   0.72400   1.00000   0.02660
O5   0.01400   0.62900   0.36200   1.00000   0.02786
O6   0.00900   0.12700   0.37100   1.00000   0.02026
O7   0.27400   0.50700   0.54300   1.00000   0.02153
O8   0.26800   0.88300   0.54100   1.00000   0.02786
O9   0.22400   0.18300   0.62000   1.00000   0.03673