data_Zn2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.91
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   106.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2PIr
_chemical_formula_sum   'Zn2 P1 Ir1'
_cell_volume   59.0
_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
  Zn  Zn2  1  0.68  0.96  0.65  1.0
  Zn  Zn3  1  0.82  0.0  0.35  1.0
  P  P1  1  0.24  0.0  0.7  1.0
  Ir  Ir0  1  0.25  0.96  0.41  1.0

data_Zn2PIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.91
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   106.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2PIr
_chemical_formula_sum   'Zn2 P1 Ir1'
_cell_volume   59.0
_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
  Zn  Zn0  1  0.68  0.96  0.65  1.0
  Zn  Zn1  1  0.82  0.0  0.35  1.0
  P  P2  1  0.24  0.0  0.7  1.0
  Ir  Ir3  1  0.25  0.96  0.41  1.0

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