data_[Er4Fe20P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7727]
_cell_length_b [3.6306]
_cell_length_c [10.2510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErFe5P3]
_chemical_formula_sum '[Er4 Fe20 P12]'
_cell_volume [438.1455]
_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
[
  Er  Er0  4  0.2045  0.2500  0.9191  1
  Fe  Fe1  4  0.0098  0.7500  0.9053  1
  Fe  Fe2  4  0.0114  0.7500  0.2923  1
  Fe  Fe3  4  0.0676  0.7500  0.5365  1
  Fe  Fe4  4  0.1768  0.2500  0.2190  1
  Fe  Fe5  4  0.2015  0.2500  0.6238  1
  P  P6  4  0.1038  0.7500  0.1002  1
  P  P7  4  0.1129  0.2500  0.4213  1
  P  P8  4  0.1280  0.7500  0.7344  1
]