data_[Na1Mg3Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.3854]
_cell_length_b [5.2224]
_cell_length_c [12.1413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NaMg3Tl4]
_chemical_formula_sum '[Na1 Mg3 Tl4]'
_cell_volume [214.6515]
_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  0.0861  1.0
  Mg  Mg1  1  0.0000  0.0000  0.4143  1.0
  Mg  Mg2  1  0.0000  0.5000  0.5855  1.0
  Mg  Mg3  1  0.5000  0.0000  0.9122  1.0
  Tl  Tl4  1  0.0000  0.0000  0.1544  1.0
  Tl  Tl5  1  0.0000  0.5000  0.8411  1.0
  Tl  Tl6  1  0.5000  0.0000  0.6479  1.0
  Tl  Tl7  1  0.5000  0.5000  0.3585  1.0
]