data_[Mg2Fe8Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3575]
_cell_length_b [9.3552]
_cell_length_c [6.6905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.7038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg(Fe2Sn3)2]
_chemical_formula_sum '[Mg2 Fe8 Sn12]'
_cell_volume [423.4118]
_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  0.0071  0.0000  0.0009  1.0
  Fe  Fe1  4  0.0751  0.3404  0.1469  1.0
  Fe  Fe2  2  0.0819  0.5000  0.8550  1.0
  Fe  Fe3  2  0.2623  0.0000  0.8502  1.0
  Sn  Sn4  4  0.2520  0.2501  0.9999  1.0
  Sn  Sn5  4  0.2785  0.1749  0.5615  1.0
  Sn  Sn6  2  0.0434  0.5000  0.4373  1.0
  Sn  Sn7  2  0.3939  0.5000  0.4404  1.0
]