data_HgP2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   3.91
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   110.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgP2Ir
_chemical_formula_sum   'Hg1 P2 Ir1'
_cell_volume   81.77
_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
  Hg  Hg0  1  0.22  0.0  0.43  1.0
  P  P2  1  0.34  0.96  0.39  1.0
  P  P3  1  0.11  0.96  0.47  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_HgP2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.3
_cell_length_c   5.21
_cell_angle_alpha   110.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgP2Ir
_chemical_formula_sum   'Hg1 P2 Ir1'
_cell_volume   81.77
_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
  Hg  Hg0  1  0.0  0.78  0.57  1.0
  P  P1  1  0.04  0.66  0.61  1.0
  P  P2  1  0.04  0.89  0.53  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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