data_[Pa4Ni8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7338]
_cell_length_b [11.1700]
_cell_length_c [11.2709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pa(NiS2)2]
_chemical_formula_sum '[Pa4 Ni8 S16]'
_cell_volume [470.0689]
_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
[
  Pa  Pa0  4  0.0000  0.3796  0.2500  1
  Ni  Ni1  8  0.0000  0.1348  0.0706  1
  S  S2  8  0.0000  0.2265  0.6087  1
  S  S3  4  0.0000  0.0536  0.2500  1
  S  S4  4  0.0000  0.5000  0.0000  1
]