data_Y2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.6
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   94.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2PAu
_chemical_formula_sum   'Y2 P1 Au1'
_cell_volume   89.03
_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  Y2  1  0.49  0.8  0.63  1.0
  Y  Y3  1  0.52  0.8  0.3  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.72  0.0  0.46  1.0

data_Y2PAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.6
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   94.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2PAu
_chemical_formula_sum   'Y2 P1 Au1'
_cell_volume   89.03
_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  0.49  0.8  0.63  1.0
  Y  Y1  1  0.52  0.8  0.3  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.72  0.0  0.46  1.0

Y Y P Au
Y Y P Au 0 3 o + o 0 2 + + + 0 2 o + + 1 3 o + o 1 2 + + o 1 2 o + o 2 3 - o o 2 2 + o o 2 2 o + o 