data_NiB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   3.33
_cell_angle_alpha   105.66
_cell_angle_beta   105.66
_cell_angle_gamma   106.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB2Au
_chemical_formula_sum   'Ni1 B2 Au1'
_cell_volume   50.46
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.25  0.31  0.0  1.0
  B  B2  1  0.25  0.69  0.0  1.0
  Au  Au0  1  0.51  0.0  0.0  1.0

data_NiB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.21
_cell_length_c   4.21
_cell_angle_alpha   106.9
_cell_angle_beta   105.66
_cell_angle_gamma   105.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB2Au
_chemical_formula_sum   'Ni1 B2 Au1'
_cell_volume   50.46
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.25  0.31  1.0
  B  B2  1  0.0  0.25  0.69  1.0
  Au  Au3  1  0.0  0.51  0.0  1.0

Ni B B Au