data_TlIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   8.76
_cell_angle_alpha   20.65
_cell_angle_beta   20.65
_cell_angle_gamma   20.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIr2Br
_chemical_formula_sum   'Tl1 Ir2 Br1'
_cell_volume   73.23
_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  0.0  0.86  1.0
  Ir  Ir1  1  0.0  0.0  0.48  1.0
  Ir  Ir2  1  0.0  0.0  0.24  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlIr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   3.14
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   101.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlIr2Br
_chemical_formula_sum   'Tl2 Ir4 Br2'
_cell_volume   146.45
_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  0.14  1.0
  Ir  Ir1  2  0.0  0.0  0.52  1.0
  Ir  Ir2  2  0.0  0.0  0.76  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Tl Ir Ir Br