data_TiTeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTeCl2
_chemical_formula_sum   'Ti1 Te1 Cl2'
_cell_volume   87.75
_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  0.0  0.06  1.0
  Te  Te2  1  0.21  0.0  0.07  1.0
  Cl  Cl0  1  0.21  0.0  0.64  1.0
  Cl  Cl1  1  0.0  0.0  0.5  1.0

data_TiTeCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiTeCl2
_chemical_formula_sum   'Ti1 Te1 Cl2'
_cell_volume   87.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.06  1.0
  Te  Te1  1  0.21  0.0  0.07  1.0
  Cl  Cl2  1  0.0  0.0  0.5  1.0
  Cl  Cl3  1  0.21  0.0  0.64  1.0

Ti Te Cl Cl
Ti Te Cl Cl 0 1 o o o 2 3 o o o 