data_[Be3Ni12B6]
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 [R-3m]
_cell_length_a [3.3857]
_cell_length_b [3.3857]
_cell_length_c [19.6947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Be(Ni2B)2]
_chemical_formula_sum '[Be3 Ni12 B6]'
_cell_volume [195.5161]
_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
[
  Be  Be0  3  0.0000  0.0000  0.0000  1
  Ni  Ni1  6  0.0000  0.0000  0.2046  1
  Ni  Ni2  6  0.0000  0.0000  0.3846  1
  B  B3  6  0.0000  0.0000  0.0993  1
]