data_[Ge1Bi4S7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0203]
_cell_length_b [4.0203]
_cell_length_c [22.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [GeBi4S7]
_chemical_formula_sum '[Ge1 Bi4 S7]'
_cell_volume [315.0022]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Bi  Bi1  2  0.3333  0.6667  0.1522  1
  Bi  Bi2  2  0.3333  0.6667  0.4162  1
  S  S3  2  0.0000  0.0000  0.2168  1
  S  S4  2  0.3333  0.6667  0.6485  1
  S  S5  2  0.3333  0.6667  0.9328  1
  S  S6  1  0.0000  0.0000  0.5000  1
]