data_[Mg12Tl4]
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 [10.8188]
_cell_length_b [6.3364]
_cell_length_c [7.6092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg3Tl]
_chemical_formula_sum '[Mg12 Tl4]'
_cell_volume [378.7596]
_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  8  0.0429  0.2458  0.8249  1.0
  Mg  Mg1  4  0.2104  0.5000  0.6702  1.0
  Tl  Tl2  4  0.2248  0.0000  0.6821  1.0
]