data_TiFeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   5.87
_cell_angle_alpha   94.95
_cell_angle_beta   94.95
_cell_angle_gamma   39.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeCl2
_chemical_formula_sum   'Ti1 Fe1 Cl2'
_cell_volume   83.64
_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  0.6  0.0  0.93  1.0
  Fe  Fe2  1  0.59  0.0  0.2  1.0
  Cl  Cl0  1  0.33  0.0  0.77  1.0
  Cl  Cl1  1  0.08  0.0  0.86  1.0

data_TiFeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.75
_cell_length_c   5.87
_cell_angle_alpha   94.95
_cell_angle_beta   90.0
_cell_angle_gamma   109.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeCl2
_chemical_formula_sum   'Ti1 Fe1 Cl2'
_cell_volume   83.64
_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  0.4  0.07  1.0
  Fe  Fe1  1  0.0  0.41  0.8  1.0
  Cl  Cl2  1  0.0  0.67  0.23  1.0
  Cl  Cl3  1  0.0  0.92  0.14  1.0

Ti Fe Cl Cl