data_NaTl2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2In
_chemical_formula_sum   'Na1 Tl2 In1'
_cell_volume   115.2
_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  0.0  1.0
  Tl  Tl2  1  0.63  0.0  1.0  1.0
  Tl  Tl3  1  0.63  0.0  0.81  1.0
  In  In0  1  0.0  0.0  0.91  1.0

data_NaTl2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2In
_chemical_formula_sum   'Na1 Tl2 In1'
_cell_volume   115.2
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.63  0.0  0.81  1.0
  Tl  Tl2  1  0.63  0.0  1.0  1.0
  In  In3  1  0.0  0.0  0.91  1.0

Na Tl Tl In
Na Tl Tl In 0 3 o o - 0 1 - o - 1 3 + o o 1 2 o o o 2 3 + o o 