data_[Ge4Au4Se12]
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 [C2/m]
_cell_length_a [14.4852]
_cell_length_b [3.8232]
_cell_length_c [10.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GeAuSe3]
_chemical_formula_sum '[Ge4 Au4 Se12]'
_cell_volume [562.6101]
_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  0.0814  0.0000  0.2860  1.0
  Au  Au1  4  0.1124  0.5000  0.9070  1.0
  Se  Se2  4  0.0883  0.0000  0.7377  1.0
  Se  Se3  4  0.1382  0.5000  0.4229  1.0
  Se  Se4  4  0.1468  0.0000  0.0765  1.0
]