data_NbTl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Br
_chemical_formula_sum   'Nb1 Tl2 Br1'
_cell_volume   97.79
_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  0.3  1.0
  Tl  Tl2  1  0.69  0.69  0.22  1.0
  Tl  Tl3  1  0.69  0.69  0.39  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_NbTl2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbTl2Br
_chemical_formula_sum   'Nb2 Tl4 Br2'
_cell_volume   195.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.3  1.0
  Tl  Tl1  2  0.19  0.5  0.22  1.0
  Tl  Tl2  2  0.19  0.5  0.39  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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