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 = 869 C
;
_database_code_amcsd 0003463
_chemical_formula_sum 'Al Be Si4 O12 Na4 Cl'
_cell_length_a 8.70359
_cell_length_b 8.70359
_cell_length_c 8.9147
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 675.311
_exptl_crystal_density_diffrn      2.300
_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   0.02050
Be   0.00000   0.50000   0.25000   0.01400
Si   0.01170   0.25400   0.49480   0.02050
O1   0.14920   0.13880   0.45020   0.02660
O2   0.34320   0.03160   0.65260   0.02660
O3   0.43510   0.14580   0.13990   0.02660
Na   0.16280   0.19840   0.18340   0.06560
Cl   0.00000   0.00000   0.00000   0.08740