data_NbTl2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.11
_cell_angle_alpha   94.17
_cell_angle_beta   94.17
_cell_angle_gamma   31.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Ge
_chemical_formula_sum   'Nb1 Tl2 Ge1'
_cell_volume   88.55
_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  0.4  0.0  0.55  1.0
  Tl  Tl2  1  0.4  0.0  0.8  1.0
  Tl  Tl3  1  0.39  0.0  0.3  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_NbTl2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.11
_cell_length_c   5.8
_cell_angle_alpha   94.17
_cell_angle_beta   105.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Ge
_chemical_formula_sum   'Nb1 Tl2 Ge1'
_cell_volume   88.55
_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  0.55  0.4  1.0
  Tl  Tl1  1  0.0  0.3  0.39  1.0
  Tl  Tl2  1  0.0  0.8  0.4  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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