data_global
_chemical_name_mineral 'Danalite'
loop_
_publ_author_name
'Antao S M'
'Hassan I'
'Parise J B'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 41 
_journal_year 2003
_journal_page_first 1413
_journal_page_last 1422
_publ_section_title
;
 The structure of danalite at high temperature obtained from
 synchrotron radiation and Rietveld refinements
 Sample: T = 798 degrees C
;
_database_code_amcsd 0005911
_chemical_formula_sum 'Be3 Si3 O12 Fe4 S'
_cell_length_a 8.26655
_cell_length_b 8.26655
_cell_length_c 8.26655
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 564.902
_exptl_crystal_density_diffrn      3.285
_symmetry_space_group_name_H-M 'P -4 3 n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-z,x,-y'
  '-y,z,-x'
  '-x,y,-z'
  '1/2+x,1/2-z,1/2-y'
  '1/2+z,1/2-y,1/2-x'
  '1/2+y,1/2-x,1/2-z'
  '1/2+x,1/2+z,1/2+y'
  '1/2+z,1/2+y,1/2+x'
  '1/2+y,1/2+x,1/2+z'
  '-z,-x,y'
  '-y,-z,x'
  '-x,-y,z'
  'z,-x,-y'
  'y,-z,-x'
  'x,-y,-z'
  '1/2-x,1/2+z,1/2-y'
  '1/2-z,1/2+y,1/2-x'
  '1/2-y,1/2+x,1/2-z'
  '1/2-x,1/2-z,1/2+y'
  '1/2-z,1/2-y,1/2+x'
  '1/2-y,1/2-x,1/2+z'
  'z,x,y'
  'y,z,x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Be   0.25000   0.00000   0.50000   0.02250
Si   0.25000   0.50000   0.00000   0.02870
O   0.13971   0.14035   0.41454   0.03250
Fe   0.17039   0.17039   0.17039   0.02530
S   0.00000   0.00000   0.00000   0.04180