data_Nb2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.95
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   102.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgTe
_chemical_formula_sum   'Nb2 Hg1 Te1'
_cell_volume   85.39
_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  Nb1  1  0.03  0.0  0.1  1.0
  Nb  Nb2  1  0.1  0.48  0.38  1.0
  Hg  Hg0  1  0.92  0.48  0.08  1.0
  Te  Te3  1  0.42  0.0  0.36  1.0

data_Nb2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.95
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   102.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgTe
_chemical_formula_sum   'Nb2 Hg1 Te1'
_cell_volume   85.39
_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  0.03  0.0  0.1  1.0
  Nb  Nb1  1  0.1  0.48  0.38  1.0
  Hg  Hg2  1  0.92  0.48  0.08  1.0
  Te  Te3  1  0.42  0.0  0.36  1.0

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