data_NbB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB2Au
_chemical_formula_sum   'Nb1 B2 Au1'
_cell_volume   51.33
_cell_formula_units_Z   1
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  Nb3  1  0.0  0.0  0.71  1.0
  B  B1  1  0.0  0.0  0.99  1.0
  B  B2  1  0.58  0.0  0.4  1.0
  Au  Au0  1  0.58  0.0  0.27  1.0

data_NbB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB2Au
_chemical_formula_sum   'Nb1 B2 Au1'
_cell_volume   51.33
_cell_formula_units_Z   1
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  1  0.0  0.0  0.71  1.0
  B  B1  1  0.0  0.0  0.99  1.0
  B  B2  1  0.58  0.0  0.4  1.0
  Au  Au3  1  0.58  0.0  0.27  1.0

Nb B B Au