data_[K1Mg4Tl6]
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 [P-6m2]
_cell_length_a [8.7345]
_cell_length_b [8.7345]
_cell_length_c [4.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [K(Mg2Tl3)2]
_chemical_formula_sum '[K1 Mg4 Tl6]'
_cell_volume [323.2227]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Mg  Mg1  3  0.2119  0.4239  0.5000  1
  Mg  Mg2  1  0.6667  0.3333  0.0000  1
  Tl  Tl3  3  0.0665  0.5332  0.0000  1
  Tl  Tl4  3  0.3955  0.1978  0.5000  1
]