data_[Si8As12]
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
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.6917]
_cell_length_b [11.0853]
_cell_length_c [6.3151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Si2As3]
_chemical_formula_sum '[Si8 As12]'
_cell_volume [446.1599]
_cell_formula_units_Z [4]
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  0.3956  0.4095  0.5005  1
  Si  Si1  4  0.4207  0.2456  0.0059  1
  As  As2  4  0.0271  0.4170  0.3161  1
  As  As3  4  0.0431  0.2781  0.9165  1
  As  As4  4  0.0699  0.0769  0.3917  1
]