data_ScB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   148.8
_cell_angle_beta   144.12
_cell_angle_gamma   48.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2Au
_chemical_formula_sum   'Sc1 B2 Au1'
_cell_volume   54.85
_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
  Sc  Sc3  1  0.0  0.0  0.13  1.0
  B  B1  1  0.0  0.0  0.17  1.0
  B  B2  1  0.52  0.0  0.54  1.0
  Au  Au0  1  0.0  0.74  0.49  1.0

data_ScB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.49
_cell_length_c   5.66
_cell_angle_alpha   107.94
_cell_angle_beta   105.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2Au
_chemical_formula_sum   'Sc1 B2 Au1'
_cell_volume   54.85
_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
  Sc  Sc0  1  0.87  0.87  0.87  1.0
  B  B1  1  0.83  0.83  0.83  1.0
  B  B2  1  0.99  0.46  0.99  1.0
  Au  Au3  1  0.51  0.25  0.25  1.0

Sc B B Au
Sc B B Au 0 1 o o o 0 2 o o o 0 2 - o - 0 3 o - - 0 3 o o o 1 2 o o o 1 2 - o - 1 3 o - - 1 3 o o o 2 3 + o + 2 3 + - o 2 3 o - - 