data_TiNbCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.4
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   101.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbCl2
_chemical_formula_sum   'Ti1 Nb1 Cl2'
_cell_volume   84.01
_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  0.26  0.0  0.87  1.0
  Nb  Nb2  1  0.65  0.7  0.06  1.0
  Cl  Cl0  1  0.05  0.7  0.58  1.0
  Cl  Cl1  1  0.67  0.0  0.59  1.0

data_TiNbCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.67
_cell_length_c   6.87
_cell_angle_alpha   101.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbCl2
_chemical_formula_sum   'Ti1 Nb1 Cl2'
_cell_volume   84.01
_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  0.0  0.74  0.13  1.0
  Nb  Nb1  1  0.3  0.35  0.94  1.0
  Cl  Cl2  1  0.0  0.33  0.41  1.0
  Cl  Cl3  1  0.3  0.95  0.42  1.0

Ti Nb Cl Cl
Ti Nb Cl Cl 0 2 o - o 0 1 o - + 2 3 - + o 