data_[Ca9Pt12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0855]
_cell_length_b [8.0855]
_cell_length_c [7.4131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca3Pt4]
_chemical_formula_sum '[Ca9 Pt12]'
_cell_volume [419.7002]
_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  9  0.1519  0.7479  0.4290  1
  Pt  Pt1  9  0.0437  0.2190  0.0980  1
  Pt  Pt2  3  0.0000  0.0000  0.4192  1
]