data_[Mg14Al4Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2244]
_cell_length_b [8.7554]
_cell_length_c [8.1201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg7(AlTl)2]
_chemical_formula_sum '[Mg14 Al4 Tl4]'
_cell_volume [505.4244]
_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
[
  Mg  Mg0  8  0.2308  0.3070  0.1845  1
  Mg  Mg1  4  0.1336  0.0000  0.3755  1
  Mg  Mg2  2  0.0000  0.0000  0.0000  1
  Al  Al3  4  0.1087  0.5000  0.8752  1
  Tl  Tl4  4  0.0000  0.3109  0.5000  1
]