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