data_[Mg4Tl4Cu8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3044]
_cell_length_b [14.7637]
_cell_length_c [8.4103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgTl(CuI3)2]
_chemical_formula_sum '[Mg4 Tl4 Cu8 I24]'
_cell_volume [1727.1559]
_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
[
  Mg  Mg0  4  0.0000  0.1909  0.7500  1.0
  Tl  Tl1  4  0.0000  0.1361  0.2500  1.0
  Cu  Cu2  8  0.1901  0.4372  0.1751  1.0
  I  I3  8  0.1211  0.2659  0.0602  1.0
  I  I4  8  0.1213  0.0659  0.6853  1.0
  I  I5  8  0.1296  0.4522  0.4177  1.0
]