data_[Be3B36C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6019]
_cell_length_b [5.6019]
_cell_length_c [12.3750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Be(B6C)2]
_chemical_formula_sum '[Be3 B36 C6]'
_cell_volume [336.3200]
_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  0.5000  1.0
  B  B1  18  0.0115  0.5057  0.3090  1.0
  B  B2  18  0.1100  0.2200  0.8873  1.0
  C  C3  6  0.0000  0.0000  0.3652  1.0
]