data_Ti2TeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.31
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeCl
_chemical_formula_sum   'Ti2 Te1 Cl1'
_cell_volume   83.11
_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  0.57  0.15  0.0  1.0
  Ti  Ti3  1  0.0  0.15  0.07  1.0
  Te  Te1  1  0.57  0.0  0.07  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2TeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.31
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeCl
_chemical_formula_sum   'Ti2 Te1 Cl1'
_cell_volume   83.11
_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  0.15  0.07  1.0
  Ti  Ti1  1  0.57  0.15  -0.0  1.0
  Te  Te2  1  0.57  0.0  0.07  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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