data_[Ti1Nb1Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2681]
_cell_length_b [6.4290]
_cell_length_c [6.4785]
_cell_angle_alpha [70.3265]
_cell_angle_beta [61.5118]
_cell_angle_gamma [61.3939]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiNbSe6]
_chemical_formula_sum '[Ti1 Nb1 Se6]'
_cell_volume [199.4535]
_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
[
  Ti  Ti0  1  0.0000  0.0000  0.0000  1
  Nb  Nb1  1  0.5000  0.5000  0.5000  1
  Se  Se2  2  0.1200  0.3764  0.8397  1
  Se  Se3  2  0.1633  0.8803  0.3381  1
  Se  Se4  2  0.4428  0.7549  0.7561  1
]