data_[Nd6Si6Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [6.9676]
_cell_length_b [6.9676]
_cell_length_c [12.5025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [NdSiBi]
_chemical_formula_sum '[Nd6 Si6 Bi6]'
_cell_volume [525.6515]
_cell_formula_units_Z [6]
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  6  0.0000  0.5000  0.4386  1
  Si  Si1  6  0.1869  0.5935  0.6667  1
  Bi  Bi2  3  0.0000  0.0000  0.0000  1
  Bi  Bi3  3  0.0000  0.5000  0.1667  1
]