data_Ti2VCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   149.83
_cell_angle_beta   133.72
_cell_angle_gamma   56.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VCl
_chemical_formula_sum   'Ti2 V1 Cl1'
_cell_volume   64.55
_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  Ti1  1  0.47  0.0  0.18  1.0
  Ti  Ti2  1  0.0  0.0  0.65  1.0
  V  V3  1  0.0  0.21  0.1  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2VCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.43
_cell_length_c   5.63
_cell_angle_alpha   113.14
_cell_angle_beta   105.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VCl
_chemical_formula_sum   'Ti2 V1 Cl1'
_cell_volume   64.55
_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  0.28  0.82  0.28  1.0
  Ti  Ti1  1  0.35  0.35  0.35  1.0
  V  V2  1  0.9  0.11  0.11  1.0
  Cl  Cl3  1  1.0  1.0  1.0  1.0

Ti Ti V Cl