data_[Nb4B4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3098]
_cell_length_b [16.3142]
_cell_length_c [3.0680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbBAu]
_chemical_formula_sum '[Nb4 B4 Au4]'
_cell_volume [165.6665]
_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
[
  Nb  Nb0  4  0.0000  0.0803  0.7500  1.0
  B  B1  4  0.0000  0.4764  0.7500  1.0
  Au  Au2  4  0.0000  0.3048  0.7500  1.0
]