data_[Be48Cu3W6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3351]
_cell_length_b [7.3351]
_cell_length_c [10.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Be16CuW2]
_chemical_formula_sum '[Be48 Cu3 W6]'
_cell_volume [496.7222]
_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  0.0007  0.3032  0.0005  1
  Be  Be1  9  0.0025  0.5012  0.5000  1
  Be  Be2  9  0.0077  0.5039  0.1544  1
  Be  Be3  9  0.1714  0.3428  0.1798  1
  Be  Be4  3  0.0000  0.0000  0.8936  1
  Cu  Cu5  3  0.0000  0.0000  0.0948  1
  W  W6  3  0.0000  0.0000  0.3451  1
  W  W7  3  0.0000  0.0000  0.6611  1
]