data_[Pa2B4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3522]
_cell_length_b [12.2181]
_cell_length_c [6.9435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa(BSe4)2]
_chemical_formula_sum '[Pa2 B4 Se16]'
_cell_volume [789.5696]
_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  0.0000  0.0000  1
  B  B1  4  0.1741  0.0000  0.7582  1
  Se  Se2  8  0.1098  0.1443  0.8006  1
  Se  Se3  4  0.1465  0.5000  0.2916  1
  Se  Se4  4  0.2164  0.5000  0.6607  1
]