data_[Na3Tl3In6]
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 [R3m]
_cell_length_a [3.5091]
_cell_length_b [3.5091]
_cell_length_c [32.4147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaTlIn2]
_chemical_formula_sum '[Na3 Tl3 In6]'
_cell_volume [345.6642]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6664  1.0
  Tl  Tl1  3  0.0000  0.0000  0.5001  1.0
  In  In2  3  0.0000  0.0000  0.0835  1.0
  In  In3  3  0.0000  0.0000  0.2500  1.0
]