data_CrPAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPAu2
_chemical_formula_sum   'Cr1 P1 Au2'
_cell_volume   64.28
_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
  Cr  Cr2  1  0.0  0.0  0.21  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.38  0.38  0.26  1.0
  Au  Au1  1  0.38  0.38  0.17  1.0

data_CrPAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrPAu2
_chemical_formula_sum   'Cr2 P2 Au4'
_cell_volume   128.57
_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
  Cr  Cr0  2  0.0  0.0  0.21  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.38  0.0  0.17  1.0
  Au  Au3  2  0.38  0.0  0.26  1.0

Cr P Au Au
Cr P Au Au 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 2 3 o o o 