data_[Ge6P4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.6208]
_cell_length_b [10.6115]
_cell_length_c [6.9671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ge3P2S]
_chemical_formula_sum '[Ge6 P4 S2]'
_cell_volume [267.6916]
_cell_formula_units_Z [2]
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  0.0000  0.3616  0.0593  1
  Ge  Ge1  2  0.0000  0.0000  0.9329  1
  P  P2  4  0.0000  0.1975  0.7760  1
  S  S3  2  0.0000  0.5000  0.6394  1
]