data_NbTl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   5.43
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   91.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Hg
_chemical_formula_sum   'Nb1 Tl2 Hg1'
_cell_volume   93.54
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.21  0.72  0.37  1.0
  Tl  Tl3  1  0.68  0.72  0.27  1.0
  Hg  Hg0  1  0.45  0.0  0.82  1.0

data_NbTl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.43
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   91.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Hg
_chemical_formula_sum   'Nb1 Tl2 Hg1'
_cell_volume   93.54
_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
  Tl  Tl1  1  0.21  0.72  0.37  1.0
  Tl  Tl2  1  0.68  0.72  0.27  1.0
  Hg  Hg3  1  0.45  0.0  0.82  1.0

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