data_[Mg6Tl1In4]
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 [P-6m2]
_cell_length_a [9.6866]
_cell_length_b [9.6866]
_cell_length_c [3.3841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg6TlIn4]
_chemical_formula_sum '[Mg6 Tl1 In4]'
_cell_volume [274.9911]
_cell_formula_units_Z [1]
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  3  0.1783  0.3566  0.5000  1.0
  Mg  Mg1  3  0.5144  0.4856  0.0000  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  In  In3  3  0.3683  0.1841  0.5000  1.0
  In  In4  1  0.3333  0.6667  0.0000  1.0
]