data_[Na1Er1Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.6854]
_cell_length_b [5.2807]
_cell_length_c [8.8613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NaErTl4]
_chemical_formula_sum '[Na1 Er1 Tl4]'
_cell_volume [172.3702]
_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  0.2633  0.0000  0.9687  1.0
  Er  Er1  1  0.1766  0.5000  0.5351  1.0
  Tl  Tl2  1  0.0422  0.0000  0.3165  1.0
  Tl  Tl3  1  0.5809  0.5000  0.1992  1.0
  Tl  Tl4  1  0.6444  0.0000  0.6359  1.0
  Tl  Tl5  1  0.7848  0.5000  0.8558  1.0
]