data_BaSc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   149.29
_cell_angle_beta   129.69
_cell_angle_gamma   60.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Au
_chemical_formula_sum   'Ba1 Sc2 Au1'
_cell_volume   115.0
_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
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.83  0.31  1.0
  Sc  Sc3  1  0.76  0.0  0.46  1.0
  Au  Au0  1  0.0  0.0  0.76  1.0

data_BaSc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.66
_cell_length_c   6.66
_cell_angle_alpha   115.16
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Au
_chemical_formula_sum   'Ba1 Sc2 Au1'
_cell_volume   115.0
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.46  0.69  1.0
  Sc  Sc2  1  0.17  0.48  0.48  1.0
  Au  Au3  1  0.0  0.76  0.76  1.0

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