data_[Ge4Pt4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Pt  2.2800  1.3500  0.8050
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.9355]
_cell_length_b [5.9706]
_cell_length_c [5.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [GePtS]
_chemical_formula_sum '[Ge4 Pt4 S4]'
_cell_volume [209.5679]
_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  0.1144  0.1321  0.1129  1.0
  Pt  Pt1  4  0.0011  0.2510  0.4990  1.0
  S  S2  4  0.1127  0.6369  0.3870  1.0
]