data_[Sc6Be45Cu6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6419]
_cell_length_b [7.6419]
_cell_length_c [11.1262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc2Be15Cu2]
_chemical_formula_sum '[Sc6 Be45 Cu6]'
_cell_volume [562.6979]
_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
[
  Sc  Sc0  6  0.0000  0.0000  0.3434  1
  Be  Be1  18  0.0000  0.2904  0.0000  1
  Be  Be2  18  0.0011  0.5006  0.1579  1
  Be  Be3  9  0.0000  0.5000  0.5000  1
  Cu  Cu4  6  0.0000  0.0000  0.1051  1
]