data_[Ba4Pa2Cr2S12]
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
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0610]
_cell_length_b [7.0269]
_cell_length_c [12.1826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2PaCrS6]
_chemical_formula_sum '[Ba4 Pa2 Cr2 S12]'
_cell_volume [493.7579]
_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  4  0.2428  0.0268  0.2483  1
  Pa  Pa1  2  0.5000  0.0000  0.0000  1
  Cr  Cr2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.1885  0.2350  0.9738  1
  S  S4  4  0.2379  0.7148  0.9739  1
  S  S5  4  0.2901  0.0013  0.7395  1
]