data_TeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   3.29
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeCl
_chemical_formula_sum   'Te2 Cl2'
_cell_volume   113.79
_cell_formula_units_Z   2
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
  Te  Te2  1  0.05  0.64  0.2  1.0
  Te  Te3  1  0.15  0.64  0.03  1.0
  Cl  Cl0  1  0.05  0.0  0.57  1.0
  Cl  Cl1  1  0.15  0.0  0.67  1.0

data_TeCl
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.2
_cell_length_b   3.29
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TeCl
_chemical_formula_sum   'Te2 Cl2'
_cell_volume   113.79
_cell_formula_units_Z   2
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
  Te  Te0  2  0.05  0.64  0.91  1.0
  Cl  Cl1  2  0.05  0.0  0.55  1.0

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