data_BiAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   131.87
_cell_angle_beta   131.87
_cell_angle_gamma   70.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAsAu2
_chemical_formula_sum   'Bi1 As1 Au2'
_cell_volume   86.02
_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  0.0  0.0  0.42  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.21  0.0  0.21  1.0
  Au  Au2  1  0.0  0.21  0.21  1.0

data_BiAsAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   125.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiAsAu2
_chemical_formula_sum   'Bi2 As2 Au4'
_cell_volume   172.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.08  0.5  0.58  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  Au  Au2  4  0.39  0.4  1.0  1.0

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