data_[Na1Sm1Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.7766]
_cell_length_b [5.2293]
_cell_length_c [8.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NaSmTl4]
_chemical_formula_sum '[Na1 Sm1 Tl4]'
_cell_volume [174.5343]
_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  1  0.4662  0.5000  0.0335  1
  Sm  Sm1  1  0.5697  0.0000  0.4628  1
  Tl  Tl2  1  0.0877  0.5000  0.3623  1
  Tl  Tl3  1  0.1742  0.0000  0.8035  1
  Tl  Tl4  1  0.7321  0.5000  0.6877  1
  Tl  Tl5  1  0.9511  0.0000  0.1391  1
]