data_[Ge2P2S8]
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 [Pmn2_1]
_cell_length_a [6.6191]
_cell_length_b [6.6236]
_cell_length_c [6.8693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [GePS4]
_chemical_formula_sum '[Ge2 P2 S8]'
_cell_volume [301.1644]
_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  2  0.0000  0.7029  0.4907  1
  P  P1  2  0.0000  0.0374  0.0332  1
  S  S2  4  0.2349  0.1889  0.1829  1
  S  S3  2  0.0000  0.3874  0.5815  1
  S  S4  2  0.0000  0.7382  0.1568  1
]