data_PIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.98
_cell_angle_alpha   93.39
_cell_angle_beta   93.39
_cell_angle_gamma   41.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr2Se
_chemical_formula_sum   'P1 Ir2 Se1'
_cell_volume   68.22
_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  0.65  0.0  0.72  1.0
  Ir  Ir0  1  0.33  0.0  0.01  1.0
  Ir  Ir1  1  0.48  0.0  0.56  1.0
  Se  Se3  1  0.67  0.0  0.65  1.0

data_PIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.17
_cell_length_c   5.98
_cell_angle_alpha   93.39
_cell_angle_beta   90.0
_cell_angle_gamma   110.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr2Se
_chemical_formula_sum   'P1 Ir2 Se1'
_cell_volume   68.22
_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  P0  1  0.0  0.35  0.28  1.0
  Ir  Ir1  1  0.0  0.52  0.44  1.0
  Ir  Ir2  1  0.0  0.67  0.99  1.0
  Se  Se3  1  0.0  0.33  0.35  1.0

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