data_[Nd4Be4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Be  1.5700  1.0500  0.5900
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0827]
_cell_length_b [6.0827]
_cell_length_c [10.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NdBePd3]
_chemical_formula_sum '[Nd4 Be4 Pd12]'
_cell_volume [343.4715]
_cell_formula_units_Z [4]
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
[
  Nd  Nd0  2  0.0000  0.0000  0.0000  1
  Nd  Nd1  2  0.3333  0.6667  0.2500  1
  Be  Be2  4  0.3333  0.6667  0.6372  1
  Pd  Pd3  6  0.0000  0.5000  0.0000  1
  Pd  Pd4  6  0.1528  0.3057  0.7500  1
]