data_NaTl2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   141.59
_cell_angle_beta   125.61
_cell_angle_gamma   68.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ge
_chemical_formula_sum   'Na1 Tl2 Ge1'
_cell_volume   107.64
_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  0.0  1.0
  Tl  Tl2  1  0.0  0.74  0.3  1.0
  Tl  Tl3  1  0.98  0.0  0.66  1.0
  Ge  Ge0  1  0.0  0.0  0.96  1.0

data_NaTl2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   5.49
_cell_length_c   6.01
_cell_angle_alpha   117.19
_cell_angle_beta   109.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ge
_chemical_formula_sum   'Na1 Tl2 Ge1'
_cell_volume   107.64
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.32  0.34  0.32  1.0
  Tl  Tl2  1  0.7  0.44  0.44  1.0
  Ge  Ge3  1  0.04  0.04  0.04  1.0

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