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 BS, from Hijikuzu, Iwate, Japan
;
_database_code_amcsd 0000619
_chemical_formula_sum 'Mn2.89 Ca3.11 Si6 O18'
_cell_length_a 9.864
_cell_length_b 10.790
_cell_length_c 7.139
_cell_angle_alpha 99.53
_cell_angle_beta 99.71
_cell_angle_gamma 83.83
_cell_volume 736.123
_exptl_crystal_density_diffrn      3.338
_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
Mn1   0.02450   0.77210   0.82570   0.87000   0.00849
Ca1   0.02450   0.77210   0.82570   0.13000   0.00849
Ca2   0.02310   0.77830   0.34100   0.93000   0.00912
Mn2   0.02310   0.77830   0.34100   0.07000   0.00912
Mn3   0.00000   0.50000   0.50000   1.00000   0.00697
Ca4   0.00000   0.50000   0.00000   0.99000   0.00823
Mn4   0.00000   0.50000   0.00000   0.01000   0.00823
Si1   0.22260   0.95660   0.64730   1.00000   0.00608
Si2   0.22350   0.95340   0.19780   1.00000   0.00633
Si3   0.22010   0.17570   0.98010   1.00000   0.00608
Oa1   0.11780   0.58030   0.77570   1.00000   0.00975
Oa2   0.11390   0.57300   0.31700   1.00000   0.01064
Oa3   0.11640   0.31350   0.47440   1.00000   0.00950
Ob1   0.11330   0.85870   0.64910   1.00000   0.01494
Ob2   0.13280   0.84020   0.10100   1.00000   0.01381
Ob3   0.10950   0.29610   0.98490   1.00000   0.00912
Oc1   0.21050   0.97870   0.42590   1.00000   0.01849
Oc2   0.16870   0.08870   0.12210   1.00000   0.01026
Oc3   0.17870   0.09660   0.76050   1.00000   0.01013