data_BiRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   5.26
_cell_angle_alpha   103.12
_cell_angle_beta   103.12
_cell_angle_gamma   39.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiRu2Au
_chemical_formula_sum   'Bi1 Ru2 Au1'
_cell_volume   72.35
_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
  Bi  Bi1  1  0.83  0.0  0.55  1.0
  Ru  Ru2  1  0.45  0.0  0.1  1.0
  Ru  Ru3  1  0.22  0.0  0.01  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_BiRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.74
_cell_length_c   5.26
_cell_angle_alpha   103.12
_cell_angle_beta   90.0
_cell_angle_gamma   109.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiRu2Au
_chemical_formula_sum   'Bi1 Ru2 Au1'
_cell_volume   72.35
_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
  Bi  Bi0  1  0.0  0.17  0.45  1.0
  Ru  Ru1  1  0.0  0.55  0.9  1.0
  Ru  Ru2  1  0.0  0.78  0.99  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

Bi Ru Ru Au
Bi Ru Ru Au 0 1 o o o 0 3 + o + 0 2 + o + 1 2 o o o 2 3 o o o 