data_Na2ScTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScTl
_chemical_formula_sum   'Na2 Sc1 Tl1'
_cell_volume   114.49
_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  0.57  0.28  0.68  1.0
  Na  Na1  1  0.57  0.72  0.68  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.13  0.0  0.0  1.0

data_Na2ScTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   119.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScTl
_chemical_formula_sum   'Na2 Sc1 Tl1'
_cell_volume   114.49
_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  0.68  0.28  0.85  1.0
  Na  Na1  1  0.68  0.72  0.28  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.13  1.0

Na Na Sc Tl
Na Na Sc Tl 0 3 o o o 0 3 o o + 0 2 o o + 0 1 o o o 1 2 + + o 1 2 + + + 1 3 + + + 2 3 o o o 