data_[Y4Fe20P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7093]
_cell_length_b [11.8938]
_cell_length_c [10.7084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YFe5P3]
_chemical_formula_sum '[Y4 Fe20 P12]'
_cell_volume [472.4381]
_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  4  0.0000  0.1749  0.2500  1
  Fe  Fe1  8  0.0000  0.1903  0.5631  1
  Fe  Fe2  8  0.0000  0.4598  0.1391  1
  Fe  Fe3  4  0.0000  0.0000  0.0000  1
  P  P4  8  0.0000  0.3694  0.5451  1
  P  P5  4  0.0000  0.1065  0.7500  1
]