data_[Pu2Be1Ni3As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1775]
_cell_length_b [4.1775]
_cell_length_c [9.3462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pu2BeNi3As4]
_chemical_formula_sum '[Pu2 Be1 Ni3 As4]'
_cell_volume [163.1089]
_cell_formula_units_Z [1]
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
[
  Pu  Pu0  2  0.0000  0.5000  0.7514  1
  Be  Be1  1  0.5000  0.5000  0.5000  1
  Ni  Ni2  2  0.0000  0.5000  0.1180  1
  Ni  Ni3  1  0.0000  0.0000  0.5000  1
  As  As4  2  0.0000  0.5000  0.3679  1
  As  As5  1  0.0000  0.0000  0.0000  1
  As  As6  1  0.5000  0.5000  0.0000  1
]