data_[Be4V4B4]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9494]
_cell_length_b [3.0807]
_cell_length_c [5.3929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeVB]
_chemical_formula_sum '[Be4 V4 B4]'
_cell_volume [104.8781]
_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  4  0.1852  0.5000  0.0870  1.0
  V  V1  4  0.0819  0.0000  0.3399  1.0
  B  B2  4  0.1333  0.5000  0.6725  1.0
]