data_global _chemical_name_mineral 'Ferrobustamite' loop_ _publ_author_name 'Yamanaka T' 'Sadanaga R' 'Takeuchi Y' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 1216 _journal_page_last 1224 _publ_section_title ; Structural variation in the ferrobustamite solid solution Note: Wo82Fs18 ; _database_code_amcsd 0000607 _chemical_compound_source 'Ofuku mine, Yamaguchi Prefecture, Japan' _chemical_formula_sum '(Ca.822 Fe.178) Si O3' _cell_length_a 7.862 _cell_length_b 7.253 _cell_length_c 13.967 _cell_angle_alpha 89.44 _cell_angle_beta 95.28 _cell_angle_gamma 103.29 _cell_volume 771.770 _exptl_crystal_density_diffrn 3.072 _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 0.20060 0.41750 0.37750 0.97200 0.00528 Fe1 0.20060 0.41750 0.37750 0.02800 0.00528 Ca2 0.19880 0.93290 0.37570 0.98300 0.00679 Fe2 0.19880 0.93290 0.37570 0.01700 0.00679 Ca3 0.50000 0.25000 0.25000 0.03500 0.00640 Fe3 0.50000 0.25000 0.25000 0.96500 0.00640 Ca4 0.50000 0.75000 0.25000 0.98600 0.00679 Fe4 0.50000 0.75000 0.25000 0.01400 0.00679 Si1 0.18880 0.39600 0.63650 1.00000 0.00450 Si2 0.19250 0.95700 0.63150 1.00000 0.00799 Si3 0.39710 0.72630 0.52310 1.00000 0.00442 O1 0.42920 0.23460 0.40260 1.00000 0.00917 O2 0.40080 0.72370 0.40850 1.00000 0.00733 O3 0.31770 0.48080 0.73150 1.00000 0.00870 O4 0.31030 0.92800 0.72920 1.00000 0.01140 O5 0.01500 0.62130 0.35560 1.00000 0.01102 O6 0.01290 0.13390 0.37380 1.00000 0.01321 O7 0.26370 0.51830 0.54340 1.00000 0.00978 O8 0.27870 0.88380 0.54000 1.00000 0.01042 O9 0.22380 0.18600 0.61880 1.00000 0.01402 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 Ca1 0.00618 0.00631 0.00588 0.00109 0.00054 0.00000 Fe1 0.00618 0.00631 0.00588 0.00109 0.00054 0.00000 Ca2 0.00676 0.00681 0.00686 0.00109 0.00054 0.00000 Fe2 0.00676 0.00681 0.00686 0.00109 0.00054 0.00000 Ca3 0.00647 0.00631 0.00686 0.00109 0.00054 0.00000 Fe3 0.00647 0.00631 0.00686 0.00109 0.00054 0.00000 Ca4 0.00676 0.00681 0.00686 0.00109 0.00054 0.00000 Fe4 0.00676 0.00681 0.00686 0.00109 0.00054 0.00000 Si1 0.00441 0.00454 0.00490 0.00082 0.00054 0.00000 Si2 0.00529 0.00530 0.00490 0.00082 0.00054 0.00000 Si3 0.00441 0.00454 0.00490 0.00082 0.00054 0.00000 O1 0.00912 0.00909 0.00882 0.00136 0.00107 0.00000 O2 0.00735 0.00732 0.00686 0.00109 0.00054 0.00000 O3 0.00882 0.00883 0.00882 0.00136 0.00107 0.00000 O4 0.01147 0.01136 0.01176 0.00191 0.00107 0.00000 O5 0.01117 0.01111 0.01078 0.00163 0.00107 0.00000 O6 0.01323 0.01312 0.01274 0.00218 0.00107 0.00000 O7 0.00970 0.00984 0.00980 0.00163 0.00107 0.00000 O8 0.01059 0.01060 0.01078 0.00163 0.00107 0.00000 O9 0.01412 0.01413 0.01372 0.00218 0.00161 0.00050