data_CoPIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   28.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPIr2
_chemical_formula_sum   'Co1 P1 Ir2'
_cell_volume   52.5
_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
  Co  Co0  1  0.78  0.0  0.43  1.0
  P  P3  1  0.0  0.0  0.03  1.0
  Ir  Ir1  1  0.0  0.0  0.59  1.0
  Ir  Ir2  1  0.78  0.0  0.49  1.0

data_CoPIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.55
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   104.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPIr2
_chemical_formula_sum   'Co1 P1 Ir2'
_cell_volume   52.5
_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
  Co  Co0  1  0.57  0.78  0.57  1.0
  P  P1  1  0.97  0.0  0.97  1.0
  Ir  Ir2  1  0.41  0.0  0.41  1.0
  Ir  Ir3  1  0.51  0.78  0.51  1.0

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