data_[Pa2Ni10S8]
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 [Immm]
_cell_length_a [3.7184]
_cell_length_b [6.5904]
_cell_length_c [11.9893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [PaNi5S4]
_chemical_formula_sum '[Pa2 Ni10 S8]'
_cell_volume [293.8066]
_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
[
  Pa  Pa0  2  0.0000  0.5000  0.5000  1
  Ni  Ni1  8  0.0000  0.1962  0.1814  1
  Ni  Ni2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.0000  0.2915  0.0000  1
  S  S4  4  0.0000  0.5000  0.2710  1
]