data_NbTlBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   38.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlBi2
_chemical_formula_sum   'Nb1 Tl1 Bi2'
_cell_volume   106.34
_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  0.99  1.0
  Tl  Tl3  1  0.43  0.0  0.7  1.0
  Bi  Bi0  1  0.0  0.0  0.93  1.0
  Bi  Bi1  1  0.43  0.0  0.7  1.0

data_NbTlBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.86
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   109.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlBi2
_chemical_formula_sum   'Nb1 Tl1 Bi2'
_cell_volume   106.34
_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  0.01  0.0  0.01  1.0
  Tl  Tl1  1  0.3  0.43  0.3  1.0
  Bi  Bi2  1  0.07  0.0  0.07  1.0
  Bi  Bi3  1  0.3  0.43  0.3  1.0

Nb Tl Bi Bi 0 2 o o o 1 3 o o o 