data_[Be4Ni24B8]
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 [Immm]
_cell_length_a [6.5895]
_cell_length_b [6.6728]
_cell_length_c [7.4013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Be(Ni3B)2]
_chemical_formula_sum '[Be4 Ni24 B8]'
_cell_volume [325.4368]
_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  2  0.0000  0.0000  0.0000  1.0
  Be  Be1  2  0.0000  0.0000  0.5000  1.0
  Ni  Ni2  8  0.0000  0.1944  0.2427  1.0
  Ni  Ni3  8  0.1956  0.5000  0.1734  1.0
  Ni  Ni4  8  0.2126  0.6883  0.5000  1.0
  B  B5  4  0.0000  0.3349  0.0000  1.0
  B  B6  4  0.0000  0.5000  0.3786  1.0
]