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