data_[Mg4Tl8Cu4Cl20]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8850]
_cell_length_b [19.1132]
_cell_length_c [13.0646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MgTl2CuCl5]
_chemical_formula_sum '[Mg4 Tl8 Cu4 Cl20]'
_cell_volume [970.1097]
_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  0.2112  0.0175  1.0
  Tl  Tl1  4  0.0000  0.1203  0.6952  1.0
  Tl  Tl2  4  0.0000  0.1248  0.3147  1.0
  Cu  Cu3  4  0.0000  0.4366  0.4370  1.0
  Cl  Cl4  4  0.0000  0.0785  0.0299  1.0
  Cl  Cl5  4  0.0000  0.2868  0.6458  1.0
  Cl  Cl6  4  0.0000  0.2987  0.3862  1.0
  Cl  Cl7  4  0.0000  0.3401  0.0069  1.0
  Cl  Cl8  4  0.0000  0.4958  0.2907  1.0
]