data_[K8Mg12Tl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0265]
_cell_length_b [9.2018]
_cell_length_c [12.6783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2(MgTl3)3]
_chemical_formula_sum '[K8 Mg12 Tl36]'
_cell_volume [1695.1192]
_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
[
  K  K0  8  0.1706  0.4144  0.7480  1
  Mg  Mg1  8  0.0850  0.2559  0.9999  1
  Mg  Mg2  4  0.2500  0.2500  0.5000  1
  Tl  Tl3  8  0.0564  0.4265  0.4164  1
  Tl  Tl4  8  0.0974  0.0888  0.5367  1
  Tl  Tl5  8  0.1034  0.1823  0.2470  1
  Tl  Tl6  8  0.2272  0.0870  0.9242  1
  Tl  Tl7  4  0.0000  0.1262  0.7500  1
]