data_Nb2TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.26
_cell_angle_alpha   109.15
_cell_angle_beta   109.15
_cell_angle_gamma   33.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlHg
_chemical_formula_sum   'Nb2 Tl1 Hg1'
_cell_volume   85.87
_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  0.83  0.0  0.86  1.0
  Nb  Nb2  1  0.58  0.0  0.82  1.0
  Tl  Tl3  1  0.57  0.0  0.51  1.0
  Hg  Hg0  1  0.58  0.0  0.17  1.0

data_Nb2TlHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.26
_cell_length_c   5.65
_cell_angle_alpha   109.15
_cell_angle_beta   106.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlHg
_chemical_formula_sum   'Nb2 Tl1 Hg1'
_cell_volume   85.87
_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  0.82  0.58  1.0
  Nb  Nb1  1  0.0  0.86  0.83  1.0
  Tl  Tl2  1  0.0  0.51  0.57  1.0
  Hg  Hg3  1  0.0  0.17  0.58  1.0

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