data_[Ca9Pd24Pt3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.4111]
_cell_length_b [5.4111]
_cell_length_c [26.3585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Pd8Pt]
_chemical_formula_sum '[Ca9 Pd24 Pt3]'
_cell_volume [668.3811]
_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  0.0112  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4927  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6233  1.0
  Pd  Pd3  9  0.0006  0.5003  0.0619  1.0
  Pd  Pd4  9  0.1669  0.3339  0.8938  1.0
  Pd  Pd5  3  0.0000  0.0000  0.3114  1.0
  Pd  Pd6  3  0.0000  0.0000  0.8108  1.0
  Pt  Pt7  3  0.0000  0.0000  0.1333  1.0
]