data_[Er6Fe42B18]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.6612]
_cell_length_b [6.6612]
_cell_length_c [18.4467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [ErFe7B3]
_chemical_formula_sum '[Er6 Fe42 B18]'
_cell_volume [708.8420]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0000  1
  Fe  Fe1  36  0.0104  0.7896  0.6385  1
  Fe  Fe2  6  0.0000  0.0000  0.2500  1
  B  B3  18  0.0000  0.3271  0.2500  1
]