data_NaTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   142.76
_cell_angle_beta   135.14
_cell_angle_gamma   59.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ir
_chemical_formula_sum   'Na1 Tl2 Ir1'
_cell_volume   89.41
_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  0.0  0.0  0.52  1.0
  Tl  Tl2  1  0.9  0.0  0.09  1.0
  Tl  Tl3  1  0.0  0.0  0.91  1.0
  Ir  Ir0  1  0.9  0.0  0.99  1.0

data_NaTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   4.55
_cell_length_c   5.96
_cell_angle_alpha   112.43
_cell_angle_beta   108.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ir
_chemical_formula_sum   'Na1 Tl2 Ir1'
_cell_volume   89.41
_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  0.48  0.48  0.48  1.0
  Tl  Tl1  1  0.09  0.09  0.09  1.0
  Tl  Tl2  1  0.81  0.91  0.81  1.0
  Ir  Ir3  1  0.91  0.01  0.91  1.0

Na Tl Tl Ir