data_[Na12Ca4Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5489]
_cell_length_b [4.7630]
_cell_length_c [10.5431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3CaTl2]
_chemical_formula_sum '[Na12 Ca4 Tl8]'
_cell_volume [733.3047]
_cell_formula_units_Z [4]
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  4  0.0790  0.0000  0.4384  1.0
  Na  Na1  4  0.0911  0.5000  0.7202  1.0
  Na  Na2  4  0.2492  0.5000  0.6184  1.0
  Ca  Ca3  4  0.1001  0.0000  0.9839  1.0
  Tl  Tl4  4  0.0795  0.5000  0.2010  1.0
  Tl  Tl5  4  0.2348  0.0000  0.8415  1.0
]