data_TeIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   5.35
_cell_angle_alpha   112.18
_cell_angle_beta   112.18
_cell_angle_gamma   28.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIrCl2
_chemical_formula_sum   'Te1 Ir1 Cl2'
_cell_volume   99.85
_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
  Te  Te3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.27  0.0  0.46  1.0
  Cl  Cl0  1  0.58  0.0  0.15  1.0
  Cl  Cl1  1  0.96  0.0  0.77  1.0

data_TeIrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.35
_cell_length_c   6.52
_cell_angle_alpha   112.18
_cell_angle_beta   104.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIrCl2
_chemical_formula_sum   'Te1 Ir1 Cl2'
_cell_volume   99.85
_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
  Te  Te0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.46  0.27  1.0
  Cl  Cl2  1  0.0  0.15  0.58  1.0
  Cl  Cl3  1  0.0  0.77  0.96  1.0

Te Ir Cl Cl