data_[Mg8Tl2]
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 [8.6740]
_cell_length_b [5.2118]
_cell_length_c [5.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg4Tl]
_chemical_formula_sum '[Mg8 Tl2]'
_cell_volume [235.7441]
_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  4  0.0962  0.5000  0.7976  1
  Mg  Mg1  4  0.1966  0.0000  0.5888  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
]