data_Tl2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.67
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   92.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiIr
_chemical_formula_sum   'Tl2 Ni1 Ir1'
_cell_volume   71.81
_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  0.48  0.83  0.51  1.0
  Tl  Tl3  1  0.44  0.83  0.65  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.87  0.0  0.08  1.0

data_Tl2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.67
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   92.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiIr
_chemical_formula_sum   'Tl2 Ni1 Ir1'
_cell_volume   71.81
_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  0.44  0.83  0.65  1.0
  Tl  Tl1  1  0.48  0.83  0.51  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.87  0.0  0.08  1.0

Tl Tl Ni Ir