data_[Pa10Ni4Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7807]
_cell_length_b [7.1924]
_cell_length_c [8.7887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa5(NiSe6)2]
_chemical_formula_sum '[Pa10 Ni4 Se24]'
_cell_volume [960.0461]
_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  4  0.1784  0.5000  0.8534  1
  Pa  Pa1  4  0.1954  0.5000  0.3430  1
  Pa  Pa2  2  0.0000  0.0000  0.5000  1
  Ni  Ni3  4  0.0000  0.2515  0.0000  1
  Se  Se4  8  0.1499  0.2508  0.5703  1
  Se  Se5  8  0.1688  0.2420  0.0940  1
  Se  Se6  4  0.0038  0.0000  0.8054  1
  Se  Se7  4  0.0044  0.5000  0.2076  1
]