data_[Ca1Pu1Tl1Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pu  1.2800  1.7500  0.9675
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4417]
_cell_length_b [3.4417]
_cell_length_c [8.3279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaPuTlIr]
_chemical_formula_sum '[Ca1 Pu1 Tl1 Ir1]'
_cell_volume [98.6473]
_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
[
  Ca  Ca0  1  0.5000  0.5000  0.7824  1
  Pu  Pu1  1  0.5000  0.5000  0.3733  1
  Tl  Tl2  1  0.0000  0.0000  0.0761  1
  Ir  Ir3  1  0.0000  0.0000  0.5529  1
]