data_TlIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   142.61
_cell_angle_beta   142.61
_cell_angle_gamma   53.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIrCl2
_chemical_formula_sum   'Tl1 Ir1 Cl2'
_cell_volume   87.98
_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
  Tl  Tl3  1  0.0  0.99  0.77  1.0
  Ir  Ir2  1  0.0  0.0  0.54  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.99  0.0  0.77  1.0

data_TlIrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   116.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlIrCl2
_chemical_formula_sum   'Tl2 Ir2 Cl4'
_cell_volume   175.96
_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
  Tl  Tl0  2  0.0  0.0  0.22  1.0
  Ir  Ir1  2  0.0  0.0  0.46  1.0
  Cl  Cl2  2  0.0  0.0  0.22  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Tl Ir Cl Cl