data_[Ba8La4Ge4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [4.4086]
_cell_length_b [18.1511]
_cell_length_c [12.8849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2LaGeS5]
_chemical_formula_sum '[Ba8 La4 Ge4 S20]'
_cell_volume [1031.0579]
_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
[
  Ba  Ba0  4  0.0000  0.1172  0.6866  1.0
  Ba  Ba1  4  0.0000  0.1250  0.3370  1.0
  La  La2  4  0.0000  0.1993  0.0318  1.0
  Ge  Ge3  4  0.0000  0.4504  0.4314  1.0
  S  S4  4  0.0000  0.0337  0.0024  1.0
  S  S5  4  0.0000  0.2989  0.6738  1.0
  S  S6  4  0.0000  0.3244  0.3767  1.0
  S  S7  4  0.0000  0.3501  0.0125  1.0
  S  S8  4  0.0000  0.4971  0.7717  1.0
]