data_[Na1Tl1Te2]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4059]
_cell_length_b [4.4059]
_cell_length_c [6.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaTlTe2]
_chemical_formula_sum '[Na1 Tl1 Te2]'
_cell_volume [128.6802]
_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  0.5000  0.5000  0.0000  1.0
  Tl  Tl1  1  0.5000  0.5000  0.5000  1.0
  Te  Te2  2  0.0000  0.0000  0.2167  1.0
]