data_[Mg2Tl6In2]
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-1]
_cell_length_a [3.7128]
_cell_length_b [7.4584]
_cell_length_c [10.7078]
_cell_angle_alpha [78.0116]
_cell_angle_beta [80.8165]
_cell_angle_gamma [87.2099]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgTl3In]
_chemical_formula_sum '[Mg2 Tl6 In2]'
_cell_volume [286.2987]
_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  2  0.4989  0.7413  0.0052  1.0
  Tl  Tl1  2  0.0903  0.0382  0.8242  1.0
  Tl  Tl2  2  0.0960  0.5516  0.8142  1.0
  Tl  Tl3  2  0.3034  0.6578  0.3955  1.0
  In  In4  2  0.3032  0.1420  0.3934  1.0
]