data_TlB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   6.79
_cell_angle_alpha   30.81
_cell_angle_beta   30.81
_cell_angle_gamma   30.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Ir
_chemical_formula_sum   'Tl1 B2 Ir1'
_cell_volume   72.71
_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  0.78  1.0
  B  B0  1  0.0  0.0  0.81  1.0
  B  B1  1  0.0  0.0  0.84  1.0
  Ir  Ir2  1  0.0  0.0  0.02  1.0

data_TlB2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   3.61
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   107.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlB2Ir
_chemical_formula_sum   'Tl2 B4 Ir2'
_cell_volume   145.41
_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
  B  B1  2  0.0  0.0  0.16  1.0
  B  B2  2  0.0  0.0  0.19  1.0
  Ir  Ir3  2  0.0  0.0  0.98  1.0

Tl B B Ir