data_[Pu4Sn4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5861]
_cell_length_b [4.1445]
_cell_length_c [6.2331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [PuSnAs]
_chemical_formula_sum '[Pu4 Sn4 As4]'
_cell_volume [293.3100]
_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  2  0.0007  0.5000  0.7403  1
  Pu  Pu1  2  0.2977  0.5000  0.9108  1
  Sn  Sn2  2  0.1201  0.0000  0.1557  1
  Sn  Sn3  2  0.3217  0.5000  0.4167  1
  As  As4  2  0.1655  0.0000  0.6185  1
  As  As5  2  0.4347  0.0000  0.2055  1
]