data_NbHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   2.97
_cell_angle_alpha   103.96
_cell_angle_beta   103.96
_cell_angle_gamma   120.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2Ir
_chemical_formula_sum   'Nb1 Hg2 Ir1'
_cell_volume   75.29
_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  0.71  0.52  0.3  1.0
  Hg  Hg1  1  0.71  0.48  0.3  1.0
  Ir  Ir2  1  0.87  0.0  0.0  1.0

data_NbHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.02
_cell_length_c   5.81
_cell_angle_alpha   115.03
_cell_angle_beta   103.96
_cell_angle_gamma   91.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2Ir
_chemical_formula_sum   'Nb1 Hg2 Ir1'
_cell_volume   75.29
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.77  0.48  0.19  1.0
  Hg  Hg2  1  0.82  0.52  0.23  1.0
  Ir  Ir3  1  0.0  0.0  0.87  1.0

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