data_Na2TlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlIr
_chemical_formula_sum   'Na2 Tl1 Ir1'
_cell_volume   83.47
_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
  Na  Na1  1  0.39  0.44  0.54  1.0
  Na  Na2  1  0.39  0.56  0.54  1.0
  Tl  Tl3  1  0.77  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Na2TlIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.54
_cell_length_c   5.62
_cell_angle_alpha   119.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlIr
_chemical_formula_sum   'Na2 Tl1 Ir1'
_cell_volume   83.47
_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
  Na  Na0  1  0.54  0.44  0.83  1.0
  Na  Na1  1  0.54  0.56  0.94  1.0
  Tl  Tl2  1  0.0  0.0  0.77  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

Na Na Tl Ir