data_Tl3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Ir
_chemical_formula_sum   'Tl12 Ir4'
_cell_volume   423.6
_cell_formula_units_Z   4
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  Tl4  1  0.04  0.4  0.96  1.0
  Tl  Tl5  1  0.04  0.4  0.0  1.0
  Tl  Tl6  1  0.96  0.4  0.96  1.0
  Tl  Tl7  1  0.93  0.0  0.96  1.0
  Tl  Tl8  1  0.93  0.0  0.0  1.0
  Tl  Tl9  1  0.96  0.4  0.0  1.0
  Tl  Tl10  1  0.26  0.84  0.94  1.0
  Tl  Tl11  1  0.67  0.96  0.98  1.0
  Tl  Tl12  1  0.74  0.84  0.94  1.0
  Tl  Tl13  1  0.0  0.93  0.94  1.0
  Tl  Tl14  1  0.93  0.88  0.98  1.0
  Tl  Tl15  1  0.19  0.96  0.98  1.0
  Ir  Ir0  1  0.0  0.0  0.96  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.93  0.27  0.94  1.0
  Ir  Ir3  1  0.0  0.54  0.98  1.0

data_Tl3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Ir
_chemical_formula_sum   'Tl12 Ir4'
_cell_volume   423.6
_cell_formula_units_Z   4
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  0.93  0.94  1.0
  Tl  Tl1  1  0.04  0.4  0.0  1.0
  Tl  Tl2  1  0.04  0.4  0.96  1.0
  Tl  Tl3  1  0.19  0.96  0.98  1.0
  Tl  Tl4  1  0.26  0.84  0.94  1.0
  Tl  Tl5  1  0.67  0.96  0.98  1.0
  Tl  Tl6  1  0.74  0.84  0.94  1.0
  Tl  Tl7  1  0.93  0.0  0.0  1.0
  Tl  Tl8  1  0.93  0.0  0.96  1.0
  Tl  Tl9  1  0.93  0.88  0.98  1.0
  Tl  Tl10  1  0.96  0.4  0.0  1.0
  Tl  Tl11  1  0.96  0.4  0.96  1.0
  Ir  Ir12  1  -0.0  0.54  0.98  1.0
  Ir  Ir13  1  0.0  0.0  0.0  1.0
  Ir  Ir14  1  0.0  0.0  0.96  1.0
  Ir  Ir15  1  0.93  0.27  0.94  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Ir Ir Ir Ir