data_[Na2Tl3In4]
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-1]
_cell_length_a [6.0160]
_cell_length_b [6.1337]
_cell_length_c [8.5219]
_cell_angle_alpha [71.0199]
_cell_angle_beta [77.8884]
_cell_angle_gamma [60.8956]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Tl3In4]
_chemical_formula_sum '[Na2 Tl3 In4]'
_cell_volume [259.3067]
_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  0.2809  0.5596  0.3289  1.0
  Tl  Tl1  2  0.3917  0.1068  0.6736  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  In  In3  2  0.0470  0.7750  0.6773  1.0
  In  In4  2  0.3271  0.3401  0.0014  1.0
]