data_NbHgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   129.29
_cell_angle_beta   129.29
_cell_angle_gamma   74.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgIr2
_chemical_formula_sum   'Nb1 Hg1 Ir2'
_cell_volume   66.2
_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
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.85  1.0
  Ir  Ir1  1  0.0  0.07  0.93  1.0
  Ir  Ir2  1  0.07  0.0  0.93  1.0

data_NbHgIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   127.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbHgIr2
_chemical_formula_sum   'Nb2 Hg2 Ir4'
_cell_volume   132.4
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.15  0.0  0.15  1.0
  Ir  Ir2  4  0.11  0.04  0.15  1.0

Nb Hg Ir Ir