data_[Ge4As4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [5.1181]
_cell_length_b [18.4299]
_cell_length_c [10.3825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [GeAsSe]
_chemical_formula_sum '[Ge4 As4 Se4]'
_cell_volume [979.3430]
_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  2  0.0000  0.4866  0.7500  1
  Ge  Ge1  2  0.4523  0.5000  0.0000  1
  As  As2  4  0.3276  0.4238  0.3343  1
  Se  Se3  4  0.1777  0.4069  0.9088  1
]