data_[Nd4Fe1Sn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Fe  1.8300  1.4000  0.8525
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.5049]
_cell_length_b [4.5709]
_cell_length_c [16.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nd4FeSn8]
_chemical_formula_sum '[Nd4 Fe1 Sn8]'
_cell_volume [349.2227]
_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
[
  Nd  Nd0  1  0.0000  0.0000  0.0980  1.0
  Nd  Nd1  1  0.0000  0.5000  0.6021  1.0
  Nd  Nd2  1  0.5000  0.0000  0.8998  1.0
  Nd  Nd3  1  0.5000  0.5000  0.3957  1.0
  Fe  Fe4  1  0.0000  0.0000  0.3059  1.0
  Sn  Sn5  1  0.0000  0.0000  0.4538  1.0
  Sn  Sn6  1  0.0000  0.0000  0.7490  1.0
  Sn  Sn7  1  0.0000  0.5000  0.2394  1.0
  Sn  Sn8  1  0.0000  0.5000  0.9382  1.0
  Sn  Sn9  1  0.5000  0.0000  0.2386  1.0
  Sn  Sn10  1  0.5000  0.0000  0.5701  1.0
  Sn  Sn11  1  0.5000  0.5000  0.0601  1.0
  Sn  Sn12  1  0.5000  0.5000  0.7523  1.0
]