data_global
_chemical_name_mineral 'Bazzite'
loop_
_publ_author_name
'Demartin F'
'Gramaccioli C M'
'Pilati T'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 38 
_journal_year 2000
_journal_page_first 1419
_journal_page_last 1424
_publ_section_title
;
 Structure refinement of bazzite from pegmatitic and miarolitic occurrences
;
_database_code_amcsd 0005700
_chemical_compound_source 'Tordal, Norway'
_chemical_formula_sum '(Sc1.36 Fe.52 Al.12) Si6 Cs.14 O18.86 Na.36 (Be2.91 Li.09) H1.72'
_cell_length_a 9.555
_cell_length_b 9.555
_cell_length_c 9.160
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 724.248
_exptl_crystal_density_diffrn      2.839
_symmetry_space_group_name_H-M 'P 6/m c c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,-z'
  'x-y,x,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'x,x-y,1/2+z'
  '-x,-x+y,1/2-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,-z'
  'y,-x+y,z'
  '-x+y,y,1/2+z'
  'x-y,-y,1/2-z'
  '-x,-y,-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
ScA   0.66667   0.33333   0.25000   0.68000   0.00659
FeA   0.66667   0.33333   0.25000   0.26000   0.00659
AlA   0.66667   0.33333   0.25000   0.06000   0.00659
Si   0.37370   0.09899   0.00000   1.00000   0.00481
Cs   0.00000   0.00000   0.25000   0.14000   0.03103
Wat   0.00000   0.00000   0.25000   0.86000   0.03103
Na   0.00000   0.00000   0.00000   0.36000   0.02229
O1   0.29980   0.21860   0.00000   1.00000   0.01165
O2   0.48130   0.12860   0.14450   1.00000   0.01001
Be   0.50000   0.50000   0.25000   0.97000   0.00836
Li   0.50000   0.50000   0.25000   0.03000   0.00836
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
ScA 0.00650 0.00650 0.00680 0.00375 0.00000 0.00000
FeA 0.00650 0.00650 0.00680 0.00375 0.00000 0.00000
AlA 0.00650 0.00650 0.00680 0.00375 0.00000 0.00000
Si 0.00510 0.00450 0.00480 0.00240 0.00000 0.00000
Cs 0.03440 0.03440 0.02420 0.01720 0.00000 0.00000
Wat 0.03440 0.03440 0.02420 0.01720 0.00000 0.00000
Na 0.01760 0.01760 0.03170 0.00880 0.00000 0.00000
O1 0.01360 0.01000 0.01510 0.00870 0.00000 0.00000
O2 0.01250 0.00980 0.00840 0.00590 -0.00420 -0.00130
Be 0.00910 0.00910 0.00790 0.00530 0.00000 0.00000
Li 0.00910 0.00910 0.00790 0.00530 0.00000 0.00000