data_Nb2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgIr
_chemical_formula_sum   'Nb2 Hg1 Ir1'
_cell_volume   69.32
_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  Nb2  1  0.42  0.1  0.45  1.0
  Nb  Nb3  1  0.42  0.9  0.45  1.0
  Hg  Hg0  1  0.85  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Nb2HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   111.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgIr
_chemical_formula_sum   'Nb2 Hg1 Ir1'
_cell_volume   69.32
_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  Nb0  1  0.45  0.42  0.1  1.0
  Nb  Nb1  1  0.45  0.42  0.9  1.0
  Hg  Hg2  1  0.0  0.85  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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