data_Hg2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PIr
_chemical_formula_sum   'Hg2 P1 Ir1'
_cell_volume   75.52
_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  0.46  0.0  0.6  1.0
  Hg  Hg1  1  0.46  0.0  0.44  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.02  1.0

data_Hg2PIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.96
_cell_length_b   5.08
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2PIr
_chemical_formula_sum   'Hg4 P2 Ir2'
_cell_volume   151.07
_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
  Hg  Hg0  2  0.04  0.5  0.4  1.0
  Hg  Hg1  2  0.04  0.5  0.56  1.0
  P  P2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.98  1.0

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