data_global
_chemical_name_mineral 'Benitoite'
loop_
_publ_author_name
'Hejny C'
'Miletich R'
'Jasser A'
'Schouwink P'
'Crichton W'
'Kahlenberg V'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 1749
_journal_page_last 1763
_publ_section_title
;
 Second-order P6c2-P31c transition and structural crystallography of
 the cyclosilicate benitoite, BaTiSi3O9, at high pressure
 Note: P = 4.75 GPa
;
_database_code_amcsd 0019512
_chemical_compound_source 'San Benito, California, USA'
_chemical_formula_sum 'Ba Ti Si3 O9'
_cell_length_a 11.3382
_cell_length_b 11.3382
_cell_length_c 9.6584
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1075.286
_exptl_crystal_density_diffrn      3.831
_symmetry_space_group_name_H-M 'P 3 1 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,-y,1/2+z'
  '-y,x-y,z'
  'y,x,1/2+z'
  '-x+y,-x,z'
  '-x,-x+y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba1   0.00000   0.00000   0.00000   0.01000
Ba2   0.66667   0.33333   0.02600   0.00900
Ba3   0.33333   0.66667   0.02700   0.00981
Ti   0.33300   0.99900   0.01810   0.00500
Si1   0.71700   0.88100   0.26310   0.00500
Si2   0.17000   0.78700   0.77000   0.00200
Si3   0.49700   0.94900   0.27100   0.00300
O11   0.04400   0.81700   0.77400   0.00300
O12   0.62500   0.10600   0.26600   0.00600
O13   0.56300   0.85100   0.26000   0.01000
O21   0.75800   0.83500   0.12200   0.00700
O22   0.41500   0.16000   0.13300   0.00500
O23   0.40200   0.91100   0.13700   0.00300
O21m   0.82100   0.74900   0.89700   0.00500
O22m   0.26200   0.83600   0.90700   0.00800
O23m   0.50000   0.08600   0.91300   0.00400