data_CuHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   148.4
_cell_angle_beta   130.81
_cell_angle_gamma   59.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2Ir
_chemical_formula_sum   'Cu1 Hg2 Ir1'
_cell_volume   70.1
_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  0.0  0.17  1.0
  Hg  Hg1  1  0.0  0.34  0.74  1.0
  Hg  Hg2  1  0.0  0.0  0.57  1.0
  Ir  Ir3  1  0.0  0.34  0.17  1.0

data_CuHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.68
_cell_length_c   5.63
_cell_angle_alpha   114.6
_cell_angle_beta   105.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2Ir
_chemical_formula_sum   'Cu1 Hg2 Ir1'
_cell_volume   70.1
_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  0.83  0.83  0.83  1.0
  Hg  Hg1  1  0.26  0.6  0.6  1.0
  Hg  Hg2  1  0.43  0.43  0.43  1.0
  Ir  Ir3  1  0.83  0.17  0.17  1.0

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