data_Sc2AlTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   4.79
_cell_angle_alpha   113.23
_cell_angle_beta   113.23
_cell_angle_gamma   34.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlTl
_chemical_formula_sum   'Sc2 Al1 Tl1'
_cell_volume   87.99
_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
  Sc  Sc1  1  0.36  0.0  0.32  1.0
  Sc  Sc2  1  0.06  0.0  0.12  1.0
  Al  Al0  1  0.25  0.0  0.25  1.0
  Tl  Tl3  1  0.85  0.0  0.22  1.0

data_Sc2AlTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.79
_cell_length_c   5.96
_cell_angle_alpha   113.23
_cell_angle_beta   107.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlTl
_chemical_formula_sum   'Sc2 Al1 Tl1'
_cell_volume   87.99
_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
  Sc  Sc0  1  0.0  0.12  0.06  1.0
  Sc  Sc1  1  0.0  0.32  0.36  1.0
  Al  Al2  1  0.0  0.25  0.25  1.0
  Tl  Tl3  1  0.0  0.22  0.85  1.0

Sc Sc Al Tl
Sc Sc Al Tl 0 2 o o o 1 2 o o o 1 3 - o o 