data_[Ge4Bi12S24]
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 [Cmc2_1]
_cell_length_a [11.1663]
_cell_length_b [13.9557]
_cell_length_c [6.6766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ge(BiS2)3]
_chemical_formula_sum '[Ge4 Bi12 S24]'
_cell_volume [1040.4348]
_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  0.0000  0.1990  0.5240  1.0
  Bi  Bi1  8  0.1902  0.0993  0.9834  1.0
  Bi  Bi2  4  0.0000  0.3998  0.9033  1.0
  S  S3  8  0.1601  0.4767  0.1974  1.0
  S  S4  8  0.1621  0.2657  0.6821  1.0
  S  S5  4  0.0000  0.0459  0.6437  1.0
  S  S6  4  0.0000  0.2171  0.1887  1.0
]