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 0005699
_chemical_compound_source 'Baveno granite, Piemonte, Italy'
_chemical_formula_sum '(Sc1.52 Fe.48) Si6 Cs.1 O18.9 Na.44 Be3 H1.8'
_cell_length_a 9.549
_cell_length_b 9.549
_cell_length_c 9.163
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 723.576
_exptl_crystal_density_diffrn      2.838
_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   0.76000   0.00595
FeA   0.66667   0.33333   0.25000   0.24000   0.00595
Si   0.37412   0.09916   0.00000   1.00000   0.00507
Cs   0.00000   0.00000   0.25000   0.10000   0.03407
Wat   0.00000   0.00000   0.25000   0.90000   0.03407
Na   0.00000   0.00000   0.00000   0.44000   0.02178
O1   0.30060   0.21920   0.00000   1.00000   0.01064
O2   0.48190   0.12880   0.14470   1.00000   0.00887
Be   0.50000   0.50000   0.25000   1.00000   0.00671
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 0.00550 0.00550 0.00700 0.00275 0.00000 0.00000
FeA 0.00550 0.00550 0.00700 0.00275 0.00000 0.00000
Si 0.00520 0.00440 0.00560 0.00240 0.00000 0.00000
Cs 0.03840 0.03840 0.02550 0.01920 0.00000 0.00000
Wat 0.03840 0.03840 0.02550 0.01920 0.00000 0.00000
Na 0.01570 0.01570 0.03390 0.00785 0.00000 0.00000
O1 0.01170 0.00950 0.01340 0.00730 0.00000 0.00000
O2 0.01110 0.00850 0.00770 0.00540 -0.00380 -0.00120
Be 0.00660 0.00660 0.00600 0.00250 0.00000 0.00000