data_Sc2AlTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   145.42
_cell_angle_beta   132.87
_cell_angle_gamma   59.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlTl
_chemical_formula_sum   'Sc2 Al1 Tl1'
_cell_volume   87.32
_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  0.0  0.38  0.06  1.0
  Sc  Sc2  1  0.0  0.0  0.56  1.0
  Al  Al0  1  0.0  0.0  0.86  1.0
  Tl  Tl3  1  0.0  0.38  0.02  1.0

data_Sc2AlTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.77
_cell_length_c   5.96
_cell_angle_alpha   113.57
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlTl
_chemical_formula_sum   'Sc2 Al1 Tl1'
_cell_volume   87.32
_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  0.56  0.56  1.0
  Sc  Sc1  1  0.62  0.67  0.67  1.0
  Al  Al2  1  0.0  0.86  0.86  1.0
  Tl  Tl3  1  0.62  0.64  0.64  1.0

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