data_[Ge12As16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.8280]
_cell_length_b [19.4302]
_cell_length_c [11.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ge3As4]
_chemical_formula_sum '[Ge12 As16]'
_cell_volume [2465.1231]
_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
[
  Ge  Ge0  4  0.0402  0.9581  0.0761  1
  Ge  Ge1  4  0.2288  0.9802  0.7712  1
  Ge  Ge2  4  0.2472  0.9793  0.9848  1
  As  As3  4  0.0225  0.0342  0.7787  1
  As  As4  4  0.1035  0.0726  0.2754  1
  As  As5  4  0.1465  0.0938  0.4851  1
  As  As6  4  0.2377  0.8861  0.1291  1
]