data_Cu2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.85
_cell_angle_alpha   100.59
_cell_angle_beta   100.59
_cell_angle_gamma   36.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgIr
_chemical_formula_sum   'Cu2 Hg1 Ir1'
_cell_volume   61.28
_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
  Cu  Cu0  1  0.34  0.0  0.02  1.0
  Cu  Cu1  1  0.53  0.0  0.73  1.0
  Hg  Hg2  1  0.94  0.0  0.38  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_Cu2HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.64
_cell_length_c   4.85
_cell_angle_alpha   100.59
_cell_angle_beta   90.0
_cell_angle_gamma   108.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgIr
_chemical_formula_sum   'Cu2 Hg1 Ir1'
_cell_volume   61.28
_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
  Cu  Cu0  1  0.0  0.47  0.27  1.0
  Cu  Cu1  1  0.0  0.66  0.98  1.0
  Hg  Hg2  1  0.0  0.06  0.62  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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