data_NbTl2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   148.2
_cell_angle_beta   128.85
_cell_angle_gamma   61.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Ga
_chemical_formula_sum   'Nb1 Tl2 Ga1'
_cell_volume   87.02
_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  0.14  1.0
  Tl  Tl2  1  0.64  0.0  0.54  1.0
  Tl  Tl3  1  0.0  0.58  0.6  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_NbTl2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.16
_cell_length_c   5.98
_cell_angle_alpha   115.57
_cell_angle_beta   105.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Ga
_chemical_formula_sum   'Nb1 Tl2 Ga1'
_cell_volume   87.02
_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  0.14  0.14  1.0
  Tl  Tl1  1  0.0  0.54  0.9  1.0
  Tl  Tl2  1  0.42  0.02  0.02  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

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