data_global
_chemical_name_mineral 'Bazirite'
loop_
_publ_author_name
'Hawthorne F C'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1987 
_journal_year 1987
_journal_page_first 16
_journal_page_last 30
_publ_section_title
;
 The crystal chemistry of the benitoite group minerals and
 structural relations in (Si3O9) ring structures
 Sample: "late-stage interstitial mineral in aegirine-riebeckite granite",
 Rockall Island, Scotland
;
_database_code_amcsd 0014809
_chemical_formula_sum 'Ba (Zr.97 Ti.03) Si3 O9'
_cell_length_a 6.742
_cell_length_b 6.742
_cell_length_c 9.930
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 390.893
_exptl_crystal_density_diffrn      3.870
_symmetry_space_group_name_H-M 'P -6 c 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,x-y,-z'
  '-x+y,-x,1/2-z'
  '-y,-x,1/2+z'
  '-y,x-y,z'
  '-x+y,y,-z'
  'x,y,1/2-z'
  'x,x-y,1/2+z'
  '-x+y,-x,z'
  '-y,-x,-z'
  '-y,x-y,1/2-z'
  '-x+y,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
Ba   0.66667   0.33333   0.00000   1.00000   0.01430
Zr   0.33333   0.66667   0.00000   0.97000   0.00230
Ti   0.33333   0.66667   0.00000   0.03000   0.00230
Si   0.06150   0.28230   0.25000   1.00000   0.00860
O1   0.24810   0.19460   0.25000   1.00000   0.01310
O2   0.07670   0.42170   0.11510   1.00000   0.01190
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
Ba 0.01080 0.01080 0.02120 0.00540 0.00000 0.00000
Zr 0.00210 0.00210 0.00250 0.00110 0.00000 0.00000
Ti 0.00210 0.00210 0.00250 0.00110 0.00000 0.00000
Si 0.00750 0.00590 0.01210 0.00320 0.00000 0.00000
O1 0.00870 0.00520 0.02420 0.00250 0.00000 0.00000
O2 0.01050 0.00970 0.01410 0.00400 0.00050 0.00320