data_[Na6Tl8Cu2Cl16]
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
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8899]
_cell_length_b [8.1562]
_cell_length_c [8.7190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Tl4CuCl8]
_chemical_formula_sum '[Na6 Tl8 Cu2 Cl16]'
_cell_volume [880.5017]
_cell_formula_units_Z [2]
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  0.2500  0.2500  0.5000  1.0
  Na  Na1  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu5  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl6  8  0.0087  0.2229  0.3069  1.0
  Cl  Cl7  4  0.2376  0.5000  0.7102  1.0
  Cl  Cl8  4  0.2471  0.5000  0.2763  1.0
]