data_[Nd1Ti4C2Se1]
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
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.2095]
_cell_length_b [3.2095]
_cell_length_c [14.0721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [NdTi4C2Se]
_chemical_formula_sum '[Nd1 Ti4 C2 Se1]'
_cell_volume [125.5319]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.3692  1
  Ti  Ti2  2  0.3333  0.6667  0.2116  1
  C  C3  2  0.6667  0.3333  0.2882  1
  Se  Se4  1  0.3333  0.6667  0.5000  1
]