data_[Nd4Ti2Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5173]
_cell_length_b [4.5173]
_cell_length_c [13.8406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Nd2TiSi2]
_chemical_formula_sum '[Nd4 Ti2 Si4]'
_cell_volume [244.5885]
_cell_formula_units_Z [2]
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  4  0.3333  0.6667  0.6074  1
  Ti  Ti1  2  0.0000  0.0000  0.2500  1
  Si  Si2  2  0.0000  0.0000  0.0000  1
  Si  Si3  2  0.3333  0.6667  0.2500  1
]