data_[Pu4Zr4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3463]
_cell_length_b [3.6523]
_cell_length_c [4.2717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuZrAs]
_chemical_formula_sum '[Pu4 Zr4 As4]'
_cell_volume [238.4042]
_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
[
  Pu  Pu0  4  0.2054  0.5000  0.5679  1
  Zr  Zr1  2  0.0000  0.0000  0.5000  1
  Zr  Zr2  2  0.0000  0.5000  0.0000  1
  As  As3  4  0.1342  0.0000  0.0362  1
]