data_ZrPAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPAu2
_chemical_formula_sum   'Zr1 P1 Au2'
_cell_volume   75.53
_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
  Zr  Zr3  1  0.41  0.0  0.82  1.0
  P  P2  1  0.0  0.0  0.74  1.0
  Au  Au0  1  0.0  0.0  0.01  1.0
  Au  Au1  1  0.41  0.0  0.86  1.0

data_ZrPAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrPAu2
_chemical_formula_sum   'Zr1 P1 Au2'
_cell_volume   75.58
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr0  1  0.41  0.0  0.82  1.0
  P  P1  1  0.0  0.0  0.74  1.0
  Au  Au2  1  0.0  0.0  0.01  1.0
  Au  Au3  1  0.41  0.0  0.86  1.0

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