data_TlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   60.14
_cell_angle_beta   60.14
_cell_angle_gamma   60.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIr
_chemical_formula_sum   'Tl2 Ir2'
_cell_volume   76.69
_cell_formula_units_Z   2
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  0.36  1.0
  Tl  Tl3  1  0.0  0.0  0.29  1.0
  Ir  Ir0  1  0.0  0.0  0.42  1.0
  Ir  Ir1  1  0.0  0.0  0.24  1.0

data_TlIr
_symmetry_space_group_name_H-M   Immm
_cell_length_a   4.76
_cell_length_b   4.77
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   71
_chemical_formula_structural   TlIr
_chemical_formula_sum   'Tl4 Ir4'
_cell_volume   153.39
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, -y, z'
  4  'x, y, -z'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x, y, -z'
  8  'x, -y, z'
  9  'x+1/2, y+1/2, z+1/2'
  10  '-x+1/2, -y+1/2, -z+1/2'
  11  '-x+1/2, -y+1/2, z+1/2'
  12  'x+1/2, y+1/2, -z+1/2'
  13  'x+1/2, -y+1/2, -z+1/2'
  14  '-x+1/2, y+1/2, z+1/2'
  15  '-x+1/2, y+1/2, -z+1/2'
  16  'x+1/2, -y+1/2, z+1/2'
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  4  0.04  0.5  0.5  1.0
  Ir  Ir1  4  0.09  0.5  0.5  1.0

Tl Tl Ir Ir