data_NbTlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.31
_cell_angle_alpha   117.38
_cell_angle_beta   117.38
_cell_angle_gamma   30.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlCl2
_chemical_formula_sum   'Nb1 Tl1 Cl2'
_cell_volume   101.65
_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  0.41  0.0  0.47  1.0
  Tl  Tl3  1  0.32  0.0  0.45  1.0
  Cl  Cl0  1  0.26  0.0  0.38  1.0
  Cl  Cl1  1  0.85  0.0  0.57  1.0

data_NbTlCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   6.0
_cell_length_c   6.31
_cell_angle_alpha   117.38
_cell_angle_beta   90.0
_cell_angle_gamma   105.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlCl2
_chemical_formula_sum   'Nb1 Tl1 Cl2'
_cell_volume   101.65
_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  0.59  0.53  1.0
  Tl  Tl1  1  0.0  0.68  0.55  1.0
  Cl  Cl2  1  0.0  0.15  0.43  1.0
  Cl  Cl3  1  0.0  0.74  0.62  1.0

Nb Tl Cl Cl
Nb Tl Cl Cl 0 1 o o o 0 3 - + o 0 3 o o o 1 2 o o o 1 3 o o o 1 3 - o o 2 3 o o o 2 3 - o o 3 3 + - o 