data_[Y4Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4396]
_cell_length_b [4.4528]
_cell_length_c [22.2752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [YSn3]
_chemical_formula_sum '[Y4 Sn12]'
_cell_volume [440.3405]
_cell_formula_units_Z [4]
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
[
  Y  Y0  2  0.0000  0.0000  0.2117  1.0
  Y  Y1  2  0.5000  0.0000  0.4834  1.0
  Sn  Sn2  2  0.0000  0.0000  0.3630  1.0
  Sn  Sn3  2  0.0000  0.0000  0.5987  1.0
  Sn  Sn4  2  0.0000  0.0000  0.9741  1.0
  Sn  Sn5  2  0.5000  0.0000  0.0999  1.0
  Sn  Sn6  2  0.5000  0.0000  0.7299  1.0
  Sn  Sn7  2  0.5000  0.0000  0.8652  1.0
]