data_[Ca2Pu1Ta1P4]
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
  Ta  1.5000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7006]
_cell_length_b [3.8603]
_cell_length_c [6.9408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2PuTaP4]
_chemical_formula_sum '[Ca2 Pu1 Ta1 P4]'
_cell_volume [170.4920]
_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  0.0000  0.5000  0.5000  1
  Ca  Ca1  1  0.5000  0.0000  0.5000  1
  Pu  Pu2  1  0.0000  0.0000  0.0000  1
  Ta  Ta3  1  0.5000  0.5000  0.0000  1
  P  P4  2  0.2592  0.5000  0.2237  1
  P  P5  2  0.2747  0.0000  0.7820  1
]