data_[Ca2Pr8Pt4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8844]
_cell_length_b [7.1381]
_cell_length_c [9.5580]
_cell_angle_alpha [108.0061]
_cell_angle_beta [106.5000]
_cell_angle_gamma [91.3285]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca(Pr2Pt)2]
_chemical_formula_sum '[Ca2 Pr8 Pt4]'
_cell_volume [425.1146]
_cell_formula_units_Z [2]
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  0.0398  0.4798  0.5096  1.0
  Ca  Ca1  1  0.2439  0.2323  0.9978  1.0
  Pr  Pr2  1  0.2691  0.0463  0.6181  1.0
  Pr  Pr3  1  0.4048  0.6485  0.3384  1.0
  Pr  Pr4  1  0.4128  0.6851  0.8974  1.0
  Pr  Pr5  1  0.5366  0.1249  0.3268  1.0
  Pr  Pr6  1  0.7900  0.2657  0.7378  1.0
  Pr  Pr7  1  0.8005  0.4786  0.1495  1.0
  Pr  Pr8  1  0.8100  0.7843  0.7509  1.0
  Pr  Pr9  1  0.9611  0.9814  0.1975  1.0
  Pt  Pt10  1  0.0621  0.6170  0.9993  1.0
  Pt  Pt11  1  0.4670  0.4486  0.5857  1.0
  Pt  Pt12  1  0.6214  0.0797  0.9368  1.0
  Pt  Pt13  1  0.8308  0.8778  0.4546  1.0
]