data_[Ca2Mg4Tl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2068]
_cell_length_b [5.2068]
_cell_length_c [13.7557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaMg2Tl3]
_chemical_formula_sum '[Ca2 Mg4 Tl6]'
_cell_volume [322.9594]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.2500  1
  Mg  Mg1  4  0.3333  0.6667  0.9024  1
  Tl  Tl2  4  0.3333  0.6667  0.1373  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
]