data_[Mg8Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5333]
_cell_length_b [3.5415]
_cell_length_c [7.7997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Tl]
_chemical_formula_sum '[Mg8 Tl4]'
_cell_volume [295.2457]
_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
[
  Mg  Mg0  4  0.0326  0.0000  0.2946  1.0
  Mg  Mg1  4  0.1419  0.5000  0.0370  1.0
  Tl  Tl2  4  0.1796  0.5000  0.6406  1.0
]