data_NaTlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   154.81
_cell_angle_beta   154.81
_cell_angle_gamma   35.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlIr
_chemical_formula_sum   'Na1 Tl1 Ir1'
_cell_volume   63.59
_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  0.69  1.0
  Tl  Tl2  1  0.0  0.0  0.68  1.0
  Ir  Ir0  1  0.0  0.0  0.06  1.0

data_NaTlIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   107.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTlIr
_chemical_formula_sum   'Na2 Tl2 Ir2'
_cell_volume   127.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.31  1.0
  Tl  Tl1  2  0.0  0.0  0.32  1.0
  Ir  Ir2  2  0.0  0.0  0.94  1.0

Na Tl Ir
Na Tl Ir 0 1 o o o 0 2 o o + 1 2 o o + 2 2 + o + 2 2 o + + 