data_[Ca4Th8Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Th  1.3000  1.8000  1.0800
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.2184]
_cell_length_b [7.2786]
_cell_length_c [15.1191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaTh2Pd3]
_chemical_formula_sum '[Ca4 Th8 Pd12]'
_cell_volume [574.2637]
_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
[
  Ca  Ca0  4  0.0000  0.2500  0.3210  1
  Th  Th1  4  0.0000  0.2500  0.0153  1
  Th  Th2  4  0.0000  0.2500  0.6643  1
  Pd  Pd3  8  0.0000  0.0410  0.8436  1
  Pd  Pd4  4  0.0000  0.0000  0.5000  1
]