data_TlBIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15
_cell_length_b   8.15
_cell_length_c   8.15
_cell_angle_alpha   159.31
_cell_angle_beta   159.31
_cell_angle_gamma   29.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBIr
_chemical_formula_sum   'Tl1 B1 Ir1'
_cell_volume   67.47
_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  Tl2  1  0.0  0.0  0.11  1.0
  B  B0  1  0.0  0.0  0.36  1.0
  Ir  Ir1  1  0.0  0.0  0.05  1.0

data_TlBIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   104.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlBIr
_chemical_formula_sum   'Tl2 B2 Ir2'
_cell_volume   134.94
_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  0.11  0.0  0.11  1.0
  B  B1  2  0.36  0.0  0.36  1.0
  Ir  Ir2  2  0.05  0.0  0.05  1.0

Tl B Ir
Tl B Ir 0 2 o o o 0 1 o o o 