data_[Pa2Ti6Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.0968]
_cell_length_b [9.0968]
_cell_length_c [4.7440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pa(TiBi)3]
_chemical_formula_sum '[Pa2 Ti6 Bi6]'
_cell_volume [339.9808]
_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  0.3333  0.6667  0.2500  1
  Ti  Ti1  6  0.0473  0.8462  0.2500  1
  Bi  Bi2  6  0.0859  0.6725  0.7500  1
]