data_TlB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Ir
_chemical_formula_sum   'Tl1 B2 Ir1'
_cell_volume   62.27
_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  0.56  0.0  0.93  1.0
  B  B0  1  0.0  0.0  0.72  1.0
  B  B1  1  0.56  0.0  0.33  1.0
  Ir  Ir2  1  0.0  0.0  0.65  1.0

data_TlB2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Ir
_chemical_formula_sum   'Tl1 B2 Ir1'
_cell_volume   62.27
_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  0.56  0.0  0.93  1.0
  B  B1  1  0.0  0.0  0.72  1.0
  B  B2  1  0.56  0.0  0.33  1.0
  Ir  Ir3  1  0.0  0.0  0.65  1.0

Tl B B Ir