data_[Mg6Tl6In4]
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 [Immm]
_cell_length_a [4.2709]
_cell_length_b [4.9010]
_cell_length_c [19.6046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg3Tl3In2]
_chemical_formula_sum '[Mg6 Tl6 In4]'
_cell_volume [410.3562]
_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  0.0000  0.0000  0.1278  1.0
  Mg  Mg1  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.0000  0.3780  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  In  In4  4  0.0000  0.5000  0.2504  1.0
]