data_[Ti18Be3Pd36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.5218]
_cell_length_b [9.5218]
_cell_length_c [11.2875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti6BePd12]
_chemical_formula_sum '[Ti18 Be3 Pd36]'
_cell_volume [886.2814]
_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
[
  Ti  Ti0  18  0.0225  0.4235  0.7199  1
  Be  Be1  3  0.0000  0.0000  0.0000  1
  Pd  Pd2  18  0.0334  0.1824  0.8336  1
  Pd  Pd3  18  0.0523  0.8513  0.4047  1
]