data_[Ti3Be27Pd6]
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-3m]
_cell_length_a [4.3841]
_cell_length_b [4.3841]
_cell_length_c [21.0145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TiBe9Pd2]
_chemical_formula_sum '[Ti3 Be27 Pd6]'
_cell_volume [349.7957]
_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  3  0.0000  0.0000  0.0000  1.0
  Be  Be1  18  0.0011  0.5005  0.9166  1.0
  Be  Be2  6  0.0000  0.0000  0.3324  1.0
  Be  Be3  3  -0.0000  -0.0000  0.5000  1.0
  Pd  Pd4  6  0.0000  0.0000  0.1370  1.0
]