data_HgIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   99.43
_cell_angle_beta   99.43
_cell_angle_gamma   132.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr4
_chemical_formula_sum   'Hg1 Ir4'
_cell_volume   78.24
_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  0.0  0.0  1.0
  Ir  Ir1  1  0.18  0.77  0.0  1.0
  Ir  Ir2  1  0.97  0.38  0.97  1.0
  Ir  Ir3  1  0.53  0.18  0.0  1.0
  Ir  Ir4  1  0.62  0.97  0.97  1.0

data_HgIr4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   80.57
_cell_angle_beta   66.12
_cell_angle_gamma   66.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr4
_chemical_formula_sum   'Hg1 Ir4'
_cell_volume   78.24
_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  0.0  0.0  1.0
  Ir  Ir1  1  0.18  0.0  0.35  1.0
  Ir  Ir2  1  0.41  0.97  0.59  1.0
  Ir  Ir3  1  0.77  0.0  0.41  1.0
  Ir  Ir4  1  1.0  0.97  0.65  1.0

Hg Ir Ir Ir Ir
Hg Ir Ir Ir Ir 0 4 - - - 0 2 - o - 0 1 o - o 0 3 o o o 1 2 - o - 1 3 o + o 1 4 o o - 2 3 o o + 2 4 o - o 3 4 o - - 