data_[Be2V12C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  V  1.6300  1.3500  0.7775
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5739]
_cell_length_b [2.9841]
_cell_length_c [8.7853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Be(V2C)3]
_chemical_formula_sum '[Be2 V12 C6]'
_cell_volume [209.7749]
_cell_formula_units_Z [2]
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  0.0627  0.7500  0.7086  1.0
  V  V1  2  0.0763  0.2500  0.9158  1.0
  V  V2  2  0.1231  0.7500  0.4631  1.0
  V  V3  2  0.2103  0.2500  0.2460  1.0
  V  V4  2  0.2846  0.2500  0.7333  1.0
  V  V5  2  0.3842  0.7500  0.0462  1.0
  V  V6  2  0.4763  0.7500  0.6111  1.0
  C  C7  2  0.1597  0.7500  0.0811  1.0
  C  C8  2  0.3131  0.2500  0.4998  1.0
  C  C9  2  0.4514  0.7500  0.8418  1.0
]