data_Na2TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   132.09
_cell_angle_beta   132.09
_cell_angle_gamma   70.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlIn
_chemical_formula_sum   'Na2 Tl1 In1'
_cell_volume   111.0
_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  0.4  0.0  0.42  1.0
  Na  Na2  1  0.0  0.4  0.42  1.0
  Tl  Tl3  1  0.0  0.0  0.83  1.0
  In  In0  1  0.0  0.0  0.0  1.0

data_Na2TlIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   125.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2TlIn
_chemical_formula_sum   'Na4 Tl2 In2'
_cell_volume   222.0
_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  4  0.3  0.3  0.02  1.0
  Tl  Tl1  2  0.0  0.0  0.83  1.0
  In  In2  2  0.0  0.0  0.0  1.0

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