data_[Ba2Li2Pa2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4885]
_cell_length_b [6.4681]
_cell_length_c [8.6196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaLiPaS4]
_chemical_formula_sum '[Ba2 Li2 Pa2 S8]'
_cell_volume [340.1147]
_cell_formula_units_Z [2]
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  2  0.2582  0.2500  0.0575  1
  Li  Li1  2  0.2300  0.7500  0.3226  1
  Pa  Pa2  2  0.2273  0.2500  0.5555  1
  S  S3  4  0.0286  0.5107  0.7045  1
  S  S4  2  0.4391  0.7500  0.1527  1
  S  S5  2  0.4744  0.7500  0.5841  1
]