data_[Be12Nb4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1181]
_cell_length_b [21.1306]
_cell_length_c [3.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Be3NbAu]
_chemical_formula_sum '[Be12 Nb4 Au4]'
_cell_volume [241.5805]
_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  0.0000  0.3242  0.2500  1
  Be  Be1  4  0.0000  0.3792  0.7500  1
  Be  Be2  4  0.0000  0.4762  0.7500  1
  Nb  Nb3  4  0.0000  0.0732  0.7500  1
  Au  Au4  4  0.0000  0.2064  0.2500  1
]