data_HgMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo2Ir
_chemical_formula_sum   'Hg1 Mo2 Ir1'
_cell_volume   65.87
_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  0.19  1.0
  Mo  Mo2  1  0.4  0.4  0.93  1.0
  Mo  Mo3  1  0.4  0.4  0.46  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_HgMo2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgMo2Ir
_chemical_formula_sum   'Hg2 Mo4 Ir2'
_cell_volume   131.74
_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  0.0  0.0  0.19  1.0
  Mo  Mo1  2  0.4  0.0  0.46  1.0
  Mo  Mo2  2  0.4  0.0  0.93  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

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