data_[Ca9B6Pd18Pt3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5276]
_cell_length_b [5.5276]
_cell_length_c [22.9445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3B2Pd6Pt]
_chemical_formula_sum '[Ca9 B6 Pd18 Pt3]'
_cell_volume [607.1393]
_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  6  0.0000  0.0000  0.3549  1
  Ca  Ca1  3  -0.0000  -0.0000  0.5000  1
  B  B2  6  0.0000  0.0000  0.1684  1
  Pd  Pd3  18  0.0026  0.5013  0.5644  1
  Pt  Pt4  3  0.0000  0.0000  0.0000  1
]