data_[Th12Pt42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4430]
_cell_length_b [5.4430]
_cell_length_c [40.5067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Pt7]
_chemical_formula_sum '[Th12 Pt42]'
_cell_volume [1039.2913]
_cell_formula_units_Z [6]
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
[
  Th  Th0  6  0.0000  0.0000  0.0484  1
  Th  Th1  6  0.0000  0.0000  0.8541  1
  Pt  Pt2  18  0.0042  0.5021  0.8880  1
  Pt  Pt3  9  0.0000  0.5000  0.0000  1
  Pt  Pt4  6  0.0000  0.0000  0.3891  1
  Pt  Pt5  6  0.0000  0.0000  0.7225  1
  Pt  Pt6  3  -0.0000  -0.0000  0.5000  1
]