data_[Si12Ge12As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.1131]
_cell_length_b [5.5562]
_cell_length_c [10.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SiGeAs]
_chemical_formula_sum '[Si12 Ge12 As12]'
_cell_volume [730.7755]
_cell_formula_units_Z [12]
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  0.1923  0.0829  0.1098  1
  Si  Si1  4  0.3208  0.4230  0.9060  1
  Si  Si2  4  0.4792  0.3609  0.2030  1
  Ge  Ge3  4  0.0609  0.2450  0.1526  1
  Ge  Ge4  4  0.1521  0.4075  0.8926  1
  Ge  Ge5  4  0.3629  0.0024  0.1503  1
  As  As6  4  0.1402  0.3399  0.5808  1
  As  As7  4  0.3472  0.1460  0.4173  1
  As  As8  4  0.4445  0.3589  0.8375  1
]