data_[Be45V6Cu6]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3775]
_cell_length_b [7.3775]
_cell_length_c [10.7718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Be15(VCu)2]
_chemical_formula_sum '[Be45 V6 Cu6]'
_cell_volume [507.7337]
_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  18  0.0000  0.3047  0.0000  1.0
  Be  Be1  18  0.0108  0.5054  0.1559  1.0
  Be  Be2  9  0.0000  0.5000  0.5000  1.0
  V  V3  6  0.0000  0.0000  0.3473  1.0
  Cu  Cu4  6  0.0000  0.0000  0.1076  1.0
]