data_[Be4Ni20B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9305]
_cell_length_b [4.7257]
_cell_length_c [7.8894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BeNi5B]
_chemical_formula_sum '[Be4 Ni20 B4]'
_cell_volume [281.4288]
_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
[
  Be  Be0  4  0.0000  0.4303  0.2500  1
  Ni  Ni1  8  0.1319  0.3510  0.5432  1
  Ni  Ni2  8  0.2238  0.1587  0.1379  1
  Ni  Ni3  4  0.0000  0.0683  0.7500  1
  B  B4  4  0.0000  0.0000  0.0000  1
]