data_global
_chemical_name_mineral 'Bustamite'
loop_
_publ_author_name
'Ohashi Y'
'Finger L W'
_journal_name_full 'American Mineralogist'
_journal_volume 63 
_journal_year 1978
_journal_page_first 274
_journal_page_last 288
_publ_section_title
;
 The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
 wollastonite, and the pectolite-schizolite-serandite series
 sample Ca-BS, from Hijikuzu, Iwate, Japan
;
_database_code_amcsd 0000620
_chemical_formula_sum 'Ca4.88 Mn1.12 Si6 O18'
_cell_length_a 9.994
_cell_length_b 10.946
_cell_length_c 7.231
_cell_angle_alpha 99.30
_cell_angle_beta 100.56
_cell_angle_gamma 83.29
_cell_volume 764.303
_exptl_crystal_density_diffrn      3.101
_symmetry_space_group_name_H-M 'I -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-x,-y,-z'
  '1/2-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   0.02220   0.77710   0.81790   0.93000   0.00811
Mn1   0.02220   0.77710   0.81790   0.07000   0.00811
Mn2   0.02470   0.77660   0.33330   0.05000   0.00899
Ca2   0.02470   0.77660   0.33330   0.95000   0.00899
Mn3   0.00000   0.50000   0.50000   0.88000   0.00811
Ca3   0.00000   0.50000   0.50000   0.12000   0.00811
Ca4   0.00000   0.50000   0.00000   1.00000   0.00811
Si1   0.22670   0.96400   0.63950   1.00000   0.00646
Si2   0.22960   0.95730   0.19830   1.00000   0.00633
Si3   0.22090   0.17550   0.97270   1.00000   0.00646
Oa1   0.11690   0.57470   0.77480   1.00000   0.01089
Oa2   0.11090   0.57330   0.32000   1.00000   0.00975
Oa3   0.11770   0.31320   0.48040   1.00000   0.00912
Ob1   0.11920   0.86590   0.62640   1.00000   0.01507
Ob2   0.13530   0.84830   0.11350   1.00000   0.01254
Ob3   0.10840   0.29250   0.97720   1.00000   0.00963
Oc1   0.22800   0.99270   0.42570   1.00000   0.01596
Oc2   0.17470   0.08800   0.11410   1.00000   0.01026
Oc3   0.17870   0.09880   0.75600   1.00000   0.01051