data_Nb2CdHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   4.82
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   93.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CdHg
_chemical_formula_sum   'Nb2 Cd1 Hg1'
_cell_volume   77.38
_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  0.48  0.0  0.46  1.0
  Nb  Nb3  1  0.25  0.41  0.42  1.0
  Cd  Cd0  1  0.98  0.0  0.63  1.0
  Hg  Hg1  1  0.81  0.41  0.22  1.0

data_Nb2CdHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.82
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   93.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CdHg
_chemical_formula_sum   'Nb2 Cd1 Hg1'
_cell_volume   77.38
_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  0.25  0.41  0.42  1.0
  Nb  Nb1  1  0.48  0.0  0.46  1.0
  Cd  Cd2  1  0.98  0.0  0.63  1.0
  Hg  Hg3  1  0.81  0.41  0.22  1.0

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