data_[Ba8Pa4In4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pa  1.5000  1.8000  1.0400
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1877]
_cell_length_b [20.5804]
_cell_length_c [11.8060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba2PaInS5]
_chemical_formula_sum '[Ba8 Pa4 In4 S20]'
_cell_volume [1017.4944]
_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  8  0.0000  0.1157  0.0413  1
  Pa  Pa1  4  0.0000  0.2235  0.7500  1
  In  In2  4  0.0000  0.4892  0.2500  1
  S  S3  8  0.0000  0.2835  0.1037  1
  S  S4  4  0.0000  0.0969  0.7500  1
  S  S5  4  0.0000  0.3513  0.7500  1
  S  S6  4  0.0000  0.5000  0.0000  1
]