data_NbHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   132.61
_cell_angle_beta   132.61
_cell_angle_gamma   69.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2Ir
_chemical_formula_sum   'Nb1 Hg2 Ir1'
_cell_volume   73.66
_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  0.08  0.0  0.13  1.0
  Hg  Hg1  1  0.0  0.08  0.13  1.0
  Ir  Ir2  1  0.0  0.0  0.26  1.0

data_NbHg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   124.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbHg2Ir
_chemical_formula_sum   'Nb2 Hg4 Ir2'
_cell_volume   147.32
_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  4  0.41  0.46  0.95  1.0
  Ir  Ir2  2  0.24  0.5  0.74  1.0

Nb Hg Hg Ir