data_Y2AsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   130.58
_cell_angle_beta   130.58
_cell_angle_gamma   72.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2AsAu2
_chemical_formula_sum   'Y2 As1 Au2'
_cell_volume   134.31
_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  0.59  0.5  1.0
  Y  Y4  1  0.59  0.0  0.5  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.3  1.0
  Au  Au2  1  0.0  0.0  0.7  1.0

data_Y2AsAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   126.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2AsAu2
_chemical_formula_sum   'Y4 As2 Au4'
_cell_volume   268.61
_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
  Y  Y0  4  0.3  0.2  0.09  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.2  0.5  0.7  1.0
  Au  Au3  2  0.3  0.0  0.3  1.0

Y Y As Au Au
Y Y As Au Au 0 4 o + o 1 4 + o o 2 4 o o - 2 3 o o o 