data_[Ca8Mg12Tl16]
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 [Cmce]
_cell_length_a [6.9092]
_cell_length_b [17.3120]
_cell_length_c [8.3238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2Mg3Tl4]
_chemical_formula_sum '[Ca8 Mg12 Tl16]'
_cell_volume [995.6261]
_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
[
  Ca  Ca0  8  0.0000  0.1036  0.5924  1.0
  Mg  Mg1  8  0.2500  0.2293  0.2500  1.0
  Mg  Mg2  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  8  0.0000  0.1745  0.9730  1.0
  Tl  Tl4  8  0.2500  0.0575  0.2500  1.0
]