data_TiCr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   145.15
_cell_angle_beta   122.31
_cell_angle_gamma   69.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Cl
_chemical_formula_sum   'Ti1 Cr2 Cl1'
_cell_volume   59.17
_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  0.0  0.41  0.13  1.0
  Cr  Cr1  1  0.0  0.41  0.11  1.0
  Cr  Cr2  1  0.0  0.0  0.83  1.0
  Cl  Cl0  1  0.0  0.0  0.26  1.0

data_TiCr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.82
_cell_length_c   4.99
_cell_angle_alpha   118.84
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Cl
_chemical_formula_sum   'Ti1 Cr2 Cl1'
_cell_volume   59.17
_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  0.59  0.72  0.72  1.0
  Cr  Cr1  1  0.0  0.83  0.83  1.0
  Cr  Cr2  1  0.59  0.7  0.7  1.0
  Cl  Cl3  1  0.0  0.26  0.26  1.0

Ti Cr Cr Cl