data_Cr2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73
_cell_length_b   8.73
_cell_length_c   8.73
_cell_angle_alpha   18.8
_cell_angle_beta   18.8
_cell_angle_gamma   18.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2HgIr
_chemical_formula_sum   'Cr2 Hg1 Ir1'
_cell_volume   60.41
_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
  Cr  Cr0  1  0.0  0.0  0.55  1.0
  Cr  Cr1  1  0.0  0.0  0.83  1.0
  Hg  Hg2  1  0.0  0.0  0.94  1.0
  Ir  Ir3  1  0.0  0.0  0.99  1.0

data_Cr2HgIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   2.85
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   100.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2HgIr
_chemical_formula_sum   'Cr4 Hg2 Ir2'
_cell_volume   120.83
_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
  Cr  Cr0  2  -0.0  0.0  0.45  1.0
  Cr  Cr1  2  -0.0  0.0  0.17  1.0
  Hg  Hg2  2  -0.0  0.0  0.06  1.0
  Ir  Ir3  2  -0.0  0.0  0.01  1.0

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