data_NbTlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlHg2
_chemical_formula_sum   'Nb1 Tl1 Hg2'
_cell_volume   93.45
_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  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.97  1.0
  Hg  Hg0  1  0.15  0.0  0.86  1.0
  Hg  Hg1  1  0.15  0.0  0.09  1.0

data_NbTlHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbTlHg2
_chemical_formula_sum   'Nb1 Tl1 Hg2'
_cell_volume   93.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.97  1.0
  Hg  Hg2  1  0.15  0.0  0.09  1.0
  Hg  Hg3  1  0.15  0.0  0.86  1.0

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