data_[Na3Nd6Sm3Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4345]
_cell_length_b [5.4345]
_cell_length_c [27.3302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaNd2SmTl4]
_chemical_formula_sum '[Na3 Nd6 Sm3 Tl12]'
_cell_volume [699.0300]
_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  0.5000  1.0
  Nd  Nd1  6  0.0000  0.0000  0.2446  1.0
  Sm  Sm2  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  6  0.0000  0.0000  0.1241  1.0
  Tl  Tl4  6  0.0000  0.0000  0.3746  1.0
]