data_NbTlGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   4.9
_cell_angle_alpha   97.02
_cell_angle_beta   97.02
_cell_angle_gamma   31.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlGe2
_chemical_formula_sum   'Nb1 Tl1 Ge2'
_cell_volume   79.87
_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  Nb2  1  0.01  0.0  0.34  1.0
  Tl  Tl3  1  0.11  0.0  0.68  1.0
  Ge  Ge0  1  0.2  0.0  0.8  1.0
  Ge  Ge1  1  0.19  0.0  0.33  1.0

data_NbTlGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.9
_cell_length_c   5.62
_cell_angle_alpha   97.02
_cell_angle_beta   105.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlGe2
_chemical_formula_sum   'Nb1 Tl1 Ge2'
_cell_volume   79.87
_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  0.34  0.01  1.0
  Tl  Tl1  1  0.0  0.68  0.11  1.0
  Ge  Ge2  1  0.0  0.33  0.19  1.0
  Ge  Ge3  1  0.0  0.8  0.2  1.0

Nb Tl Ge Ge
Nb Tl Ge Ge 0 3 o o o 1 2 o o o 