data_[Na12Tl12In4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3126]
_cell_length_b [12.2448]
_cell_length_c [8.5878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Tl3In]
_chemical_formula_sum '[Na12 Tl12 In4]'
_cell_volume [870.3070]
_cell_formula_units_Z [4]
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  4  0.0000  0.1283  0.5000  1.0
  Na  Na1  4  0.0000  0.3434  0.0000  1.0
  Na  Na2  4  0.1190  0.5000  0.3761  1.0
  Tl  Tl3  8  0.2500  0.2430  0.2786  1.0
  Tl  Tl4  4  0.1292  0.0000  0.8691  1.0
  In  In5  4  0.2407  0.0000  0.2350  1.0
]