data_BiAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAsAu2
_chemical_formula_sum   'Bi1 As1 Au2'
_cell_volume   87.25
_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  Bi3  1  0.93  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.47  0.93  0.93  1.0
  Au  Au2  1  0.47  0.07  0.93  1.0

data_BiAsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   105.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAsAu2
_chemical_formula_sum   'Bi1 As1 Au2'
_cell_volume   87.25
_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  0.93  0.0  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.93  0.47  0.07  1.0
  Au  Au3  1  0.93  0.47  0.93  1.0

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