data_global
_chemical_name_mineral 'Tugtupite'
loop_
_publ_author_name
'Antao S M'
'Hassan I'
'Parise J B'
_journal_name_full 'American Mineralogist'
_journal_volume 89 
_journal_year 2004
_journal_page_first 492
_journal_page_last 497
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 65 C
;
_database_code_amcsd 0003452
_chemical_formula_sum 'Al Be Si4 O12 Na4 Cl'
_cell_length_a 8.62591
_cell_length_b 8.62591
_cell_length_c 8.8562
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 658.957
_exptl_crystal_density_diffrn      2.357
_symmetry_space_group_name_H-M 'I -4'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,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
Al   0.00000   0.50000   0.75000   0.01260
Be   0.00000   0.50000   0.25000   0.00600
Si   0.01330   0.25410   0.49470   0.01260
O1   0.15020   0.13630   0.44270   0.01110
O2   0.34360   0.03540   0.65050   0.01110
O3   0.42500   0.14340   0.13910   0.01110
Na   0.15730   0.19670   0.18240   0.02760
Cl   0.00000   0.00000   0.00000   0.03040