data_[Be6Si6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3367]
_cell_length_b [3.3367]
_cell_length_c [19.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BeSiB]
_chemical_formula_sum '[Be6 Si6 B6]'
_cell_volume [191.8077]
_cell_formula_units_Z [6]
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  0.0143  1.0
  Be  Be1  3  0.0000  0.0000  0.6209  1.0
  Si  Si2  3  0.0000  0.0000  0.2091  1.0
  Si  Si3  3  0.0000  0.0000  0.7456  1.0
  B  B4  3  0.0000  0.0000  0.1083  1.0
  B  B5  3  0.0000  0.0000  0.9185  1.0
]