data_TiNb2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.45
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Cl
_chemical_formula_sum   'Ti1 Nb2 Cl1'
_cell_volume   70.31
_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  Ti3  1  0.46  0.23  0.76  1.0
  Nb  Nb1  1  0.46  0.23  0.17  1.0
  Nb  Nb2  1  0.0  0.0  0.35  1.0
  Cl  Cl0  1  0.0  0.0  0.85  1.0

data_TiNb2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.45
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Cl
_chemical_formula_sum   'Ti1 Nb2 Cl1'
_cell_volume   70.31
_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  0.46  0.23  0.76  1.0
  Nb  Nb1  1  0.0  0.0  0.35  1.0
  Nb  Nb2  1  0.46  0.23  0.17  1.0
  Cl  Cl3  1  0.0  0.0  0.85  1.0

Ti Nb Nb Cl