data_TiAsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.34
_cell_length_c   2.97
_cell_angle_alpha   80.04
_cell_angle_beta   76.74
_cell_angle_gamma   23.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsCl
_chemical_formula_sum   'Ti1 As1 Cl1'
_cell_volume   61.97
_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  Ti2  1  0.94  0.25  0.62  1.0
  As  As0  1  0.94  0.25  0.59  1.0
  Cl  Cl1  1  0.94  0.25  0.11  1.0

data_TiAsCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.89
_cell_length_b   14.16
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   130.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAsCl
_chemical_formula_sum   'Ti2 As2 Cl2'
_cell_volume   123.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.12  0.5  0.57  1.0
  As  As1  2  0.09  0.5  0.54  1.0
  Cl  Cl2  2  0.11  0.0  0.05  1.0

Ti As Cl