data_[Mg1In4Sn5]
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 [P4/mmm]
_cell_length_a [3.8063]
_cell_length_b [3.8063]
_cell_length_c [18.8775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgIn4Sn5]
_chemical_formula_sum '[Mg1 In4 Sn5]'
_cell_volume [273.4932]
_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  1  0.0000  0.0000  0.0000  1.0
  In  In1  2  0.0000  0.0000  0.1918  1.0
  In  In2  2  0.0000  0.0000  0.4010  1.0
  Sn  Sn3  2  0.5000  0.5000  0.0882  1.0
  Sn  Sn4  2  0.5000  0.5000  0.2951  1.0
  Sn  Sn5  1  0.5000  0.5000  0.5000  1.0
]