data_[Fe2Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.3278]
_cell_length_b [3.0969]
_cell_length_c [21.4607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [FeSn3]
_chemical_formula_sum '[Fe2 Sn6]'
_cell_volume [420.5486]
_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
[
  Fe  Fe0  2  0.2500  0.0000  0.4298  1
  Sn  Sn1  4  0.0015  0.5000  0.6505  1
  Sn  Sn2  2  0.0000  0.5000  0.5000  1
]