data_[Ca3Th3Pt6]
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
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0623]
_cell_length_b [4.0623]
_cell_length_c [21.6899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaThPt2]
_chemical_formula_sum '[Ca3 Th3 Pt6]'
_cell_volume [309.9794]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4970  1
  Th  Th1  3  0.0000  0.0000  0.6684  1
  Pt  Pt2  3  0.0000  0.0000  0.0797  1
  Pt  Pt3  3  0.0000  0.0000  0.2549  1
]