data_[Pa2Ni6B6]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5534]
_cell_length_b [3.0838]
_cell_length_c [7.5702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pa(NiB)3]
_chemical_formula_sum '[Pa2 Ni6 B6]'
_cell_volume [175.4859]
_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  0.2841  0.7500  0.7393  1
  Ni  Ni1  2  0.0607  0.7500  0.3029  1
  Ni  Ni2  2  0.3065  0.2500  0.3927  1
  Ni  Ni3  2  0.3686  0.7500  0.1574  1
  B  B4  2  0.0609  0.2500  0.4738  1
  B  B5  2  0.4300  0.2500  0.9970  1
  B  B6  2  0.4794  0.7500  0.4312  1
]