data_[La12Ge4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1576]
_cell_length_b [13.9719]
_cell_length_c [6.8750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3GeS6]
_chemical_formula_sum '[La12 Ge4 S24]'
_cell_volume [1071.7580]
_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
[
  La  La0  8  0.1873  0.1009  0.9749  1.0
  La  La1  4  0.0000  0.3970  0.9111  1.0
  Ge  Ge2  4  0.0000  0.1949  0.5247  1.0
  S  S3  8  0.1603  0.4798  0.1936  1.0
  S  S4  8  0.1623  0.2617  0.6911  1.0
  S  S5  4  0.0000  0.0382  0.6671  1.0
  S  S6  4  0.0000  0.2151  0.1632  1.0
]