data_[Si10As2Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.5487]
_cell_length_b [4.5037]
_cell_length_c [13.5428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Si5AsAu2]
_chemical_formula_sum '[Si10 As2 Au4]'
_cell_volume [216.4447]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Si  Si0  4  0.0000  0.2531  0.7993  1
  Si  Si1  2  0.0000  0.0000  0.3694  1
  Si  Si2  2  0.0000  0.5000  0.3845  1
  Si  Si3  2  0.0000  0.5000  0.9201  1
  As  As4  2  0.0000  0.0000  0.6486  1
  Au  Au5  2  0.0000  0.0000  0.3028  1
  Au  Au6  2  0.0000  0.0000  0.9947  1
]