data_[Ho9Ni21B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0804]
_cell_length_b [5.0804]
_cell_length_c [21.5091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ho3Ni7B2]
_chemical_formula_sum '[Ho9 Ni21 B6]'
_cell_volume [480.7728]
_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
[
  Ho  Ho0  6  0.0000  0.0000  0.3540  1.0
  Ho  Ho1  3  -0.0000  -0.0000  0.5000  1.0
  Ni  Ni2  18  0.0034  0.5017  0.5691  1.0
  Ni  Ni3  3  0.0000  0.0000  0.0000  1.0
  B  B4  6  0.0000  0.0000  0.1664  1.0
]