data_[Ge4Au4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.3203]
_cell_length_b [6.4133]
_cell_length_c [6.4474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [GeAuSe]
_chemical_formula_sum '[Ge4 Au4 Se4]'
_cell_volume [261.3417]
_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  0.1095  0.1322  0.3861  1.0
  Au  Au1  4  0.0091  0.2374  0.0036  1.0
  Se  Se2  4  0.1143  0.6399  0.1084  1.0
]