data_YBiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.72
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBiAu2
_chemical_formula_sum   'Y1 Bi1 Au2'
_cell_volume   95.54
_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
  Y  Y3  1  0.0  0.0  0.68  1.0
  Bi  Bi2  1  0.8  0.86  0.4  1.0
  Au  Au0  1  0.8  0.86  0.07  1.0
  Au  Au1  1  0.0  0.0  0.57  1.0

data_YBiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.72
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBiAu2
_chemical_formula_sum   'Y1 Bi1 Au2'
_cell_volume   95.54
_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
  Y  Y0  1  0.0  0.0  0.68  1.0
  Bi  Bi1  1  0.8  0.86  0.4  1.0
  Au  Au2  1  0.0  0.0  0.57  1.0
  Au  Au3  1  0.8  0.86  0.07  1.0

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