data_global
_chemical_name_mineral 'Danalite'
loop_
_publ_author_name
'Hassan I'
'Grundy H D'
_journal_name_full 'American Mineralogist'
_journal_volume 70 
_journal_year 1985
_journal_page_first 186
_journal_page_last 192
_publ_section_title
;
 The crystal structures of helvite group minerals, (MnFeZn)8(Be6Si6O24)S2
;
_database_code_amcsd 0000971
_chemical_formula_sum 'Fe4 O12 Be3 Si3 S'
_cell_length_a 8.218
_cell_length_b 8.218
_cell_length_c 8.218
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 555.007
_exptl_crystal_density_diffrn      3.343
_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
Fe   0.16870   0.16870   0.16870
O   0.13940   0.14000   0.41140
Be   0.25000   0.00000   0.50000
Si   0.25000   0.50000   0.00000
S   0.00000   0.00000   0.00000
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
Fe 0.00680 0.00680 0.00680 0.00040 0.00040 0.00040
O 0.00710 0.00700 0.00470 0.00260 0.00080 0.00090
Be 0.00970 0.00550 0.00550 0.00000 0.00000 0.00000
Si 0.00340 0.00300 0.00300 0.00000 0.00000 0.00000
S 0.00960 0.00960 0.00960 0.00000 0.00000 0.00000