data_TlIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   6.53
_cell_angle_alpha   116.87
_cell_angle_beta   116.87
_cell_angle_gamma   35.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIrBr2
_chemical_formula_sum   'Tl1 Ir1 Br2'
_cell_volume   120.73
_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  0.14  0.0  0.54  1.0
  Ir  Ir2  1  0.14  0.0  0.61  1.0
  Br  Br0  1  0.37  0.0  0.31  1.0
  Br  Br1  1  0.68  0.0  0.91  1.0

data_TlIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   5.99
_cell_length_c   6.53
_cell_angle_alpha   116.87
_cell_angle_beta   90.0
_cell_angle_gamma   107.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIrBr2
_chemical_formula_sum   'Tl1 Ir1 Br2'
_cell_volume   120.73
_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  Tl0  1  0.0  0.86  0.46  1.0
  Ir  Ir1  1  0.0  0.86  0.39  1.0
  Br  Br2  1  0.0  0.32  0.09  1.0
  Br  Br3  1  0.0  0.63  0.69  1.0

Tl Ir Br Br