data_[Ba8Pr4Ga4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1407]
_cell_length_b [18.4732]
_cell_length_c [13.1829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrGaS5]
_chemical_formula_sum '[Ba8 Pr4 Ga4 S20]'
_cell_volume [1008.3783]
_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  0.1178  0.6851  1.0
  Ba  Ba1  4  0.0000  0.1261  0.3339  1.0
  Pr  Pr2  4  0.0000  0.2009  0.0316  1.0
  Ga  Ga3  4  0.0000  0.4451  0.4216  1.0
  S  S4  4  0.0000  0.0365  0.0158  1.0
  S  S5  4  0.0000  0.2977  0.6754  1.0
  S  S6  4  0.0000  0.3224  0.3768  1.0
  S  S7  4  0.0000  0.3487  0.0114  1.0
  S  S8  4  0.0000  0.4970  0.7725  1.0
]