data_[Mg6In4Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2620]
_cell_length_b [4.8285]
_cell_length_c [19.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg3In2Sn3]
_chemical_formula_sum '[Mg6 In4 Sn6]'
_cell_volume [398.6286]
_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  0.1240  1.0
  Mg  Mg1  2  0.0000  0.5000  0.0000  1.0
  In  In2  4  0.0000  0.5000  0.2506  1.0
  Sn  Sn3  4  0.0000  0.0000  0.3803  1.0
  Sn  Sn4  2  0.0000  0.5000  0.5000  1.0
]