data_PAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   32.95
_cell_angle_beta   32.95
_cell_angle_gamma   32.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PAu2Se
_chemical_formula_sum   'P1 Au2 Se1'
_cell_volume   76.79
_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
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.84  1.0
  Au  Au1  1  0.0  0.0  0.96  1.0
  Se  Se3  1  0.0  0.0  0.4  1.0

data_PAu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.52
_cell_length_b   3.76
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   109.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PAu2Se
_chemical_formula_sum   'P2 Au4 Se2'
_cell_volume   153.57
_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
  P  P0  2  0.0  0.0  0.0  1.0
  Au  Au1  2  0.0  0.0  0.04  1.0
  Au  Au2  2  0.0  0.0  0.16  1.0
  Se  Se3  2  -0.0  0.0  0.6  1.0

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