data_[Mg16Tl6In4]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7619]
_cell_length_b [8.4660]
_cell_length_c [5.5428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg8Tl3In2]
_chemical_formula_sum '[Mg16 Tl6 In4]'
_cell_volume [721.7195]
_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  0.1529  0.1922  0.4836  1
  Mg  Mg1  4  0.1257  0.0000  0.9801  1
  Mg  Mg2  4  0.1660  0.5000  0.1522  1
  Tl  Tl3  4  0.0000  0.2907  0.0000  1
  Tl  Tl4  2  0.0000  0.0000  0.5000  1
  In  In5  4  0.2058  0.5000  0.6829  1
]