data_[Na2Tl6In1]
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 [P-31m]
_cell_length_a [9.2566]
_cell_length_b [9.2566]
_cell_length_c [3.6803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Na2Tl6In]
_chemical_formula_sum '[Na2 Tl6 In1]'
_cell_volume [273.1016]
_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  2  0.3333  0.6667  0.5000  1.0
  Tl  Tl1  6  0.0000  0.3304  0.2164  1.0
  In  In2  1  0.0000  0.0000  0.0000  1.0
]