data_[Er9Fe21B6]
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-3m]
_cell_length_a [5.1081]
_cell_length_b [5.1081]
_cell_length_c [21.6106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Er3Fe7B2]
_chemical_formula_sum '[Er9 Fe21 B6]'
_cell_volume [488.3309]
_cell_formula_units_Z [3]
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  0.1436  1.0
  Er  Er1  3  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  18  0.0033  0.5016  0.0694  1.0
  Fe  Fe3  3  -0.0000  -0.0000  0.5000  1.0
  B  B4  6  0.0000  0.0000  0.3323  1.0
]