data_[Pa4Be8Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.8165]
_cell_length_b [7.3741]
_cell_length_c [4.6640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PaBe2Ni3]
_chemical_formula_sum '[Pa4 Be8 Ni12]'
_cell_volume [303.2243]
_cell_formula_units_Z [4]
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  0.0000  0.3169  0.2500  1
  Be  Be1  8  0.2161  0.0000  0.0000  1
  Ni  Ni2  8  0.1790  0.2789  0.7500  1
  Ni  Ni3  4  0.0000  0.0373  0.7500  1
]