data_NaTl2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   142.1
_cell_angle_beta   130.05
_cell_angle_gamma   64.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ge
_chemical_formula_sum   'Na1 Tl2 Ge1'
_cell_volume   106.45
_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  Na1  1  0.0  0.0  0.62  1.0
  Tl  Tl2  1  0.99  0.0  0.03  1.0
  Tl  Tl3  1  0.0  0.0  0.78  1.0
  Ge  Ge0  1  0.99  0.0  0.11  1.0

data_NaTl2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   5.17
_cell_length_c   6.12
_cell_angle_alpha   114.97
_cell_angle_beta   108.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ge
_chemical_formula_sum   'Na1 Tl2 Ge1'
_cell_volume   106.45
_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  0.38  0.38  0.38  1.0
  Tl  Tl1  1  0.22  0.22  0.22  1.0
  Tl  Tl2  1  0.96  0.97  0.96  1.0
  Ge  Ge3  1  0.88  0.89  0.88  1.0

Na Tl Tl Ge
Na Tl Tl Ge 0 2 o o o 1 3 o o o 