data_HgAsIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAsIr2
_chemical_formula_sum   'Hg1 As1 Ir2'
_cell_volume   73.11
_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  Hg1  1  0.46  0.46  0.8  1.0
  As  As0  1  0.0  0.0  0.72  1.0
  Ir  Ir2  1  0.0  0.0  0.27  1.0
  Ir  Ir3  1  0.46  0.46  0.13  1.0

data_HgAsIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgAsIr2
_chemical_formula_sum   'Hg2 As2 Ir4'
_cell_volume   146.23
_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  0.46  0.0  0.8  1.0
  As  As1  2  0.0  0.0  0.72  1.0
  Ir  Ir2  2  0.0  0.0  0.27  1.0
  Ir  Ir3  2  0.46  0.0  0.13  1.0

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