data_NaTlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   144.41
_cell_angle_beta   129.4
_cell_angle_gamma   63.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlGa2
_chemical_formula_sum   'Na1 Tl1 Ga2'
_cell_volume   96.08
_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
  Na  Na2  1  0.0  0.0  0.1  1.0
  Tl  Tl3  1  0.0  0.56  0.57  1.0
  Ga  Ga0  1  0.0  0.0  0.02  1.0
  Ga  Ga1  1  0.83  0.0  0.52  1.0

data_NaTlGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.13
_cell_length_c   6.0
_cell_angle_alpha   115.3
_cell_angle_beta   107.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlGa2
_chemical_formula_sum   'Na1 Tl1 Ga2'
_cell_volume   96.08
_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
  Na  Na0  1  0.0  0.1  0.1  1.0
  Tl  Tl1  1  0.44  0.01  0.01  1.0
  Ga  Ga2  1  0.0  0.02  0.02  1.0
  Ga  Ga3  1  0.0  0.52  0.69  1.0

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