data_AlTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.99
_cell_angle_alpha   98.28
_cell_angle_beta   98.28
_cell_angle_gamma   109.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Se
_chemical_formula_sum   'Al1 Tl2 Se1'
_cell_volume   106.99
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.06  0.22  0.93  1.0
  Tl  Tl3  1  0.06  0.78  0.93  1.0
  Se  Se1  1  0.12  0.0  0.0  1.0

data_AlTl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   109.88
_cell_angle_beta   98.28
_cell_angle_gamma   98.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Se
_chemical_formula_sum   'Al1 Tl2 Se1'
_cell_volume   106.99
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.93  0.06  0.22  1.0
  Tl  Tl2  1  0.93  0.06  0.78  1.0
  Se  Se3  1  -0.0  0.12  0.0  1.0

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