data_AlTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   137.17
_cell_angle_beta   136.0
_cell_angle_gamma   63.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Se
_chemical_formula_sum   'Al1 Tl2 Se1'
_cell_volume   106.21
_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  0.0  0.29  0.45  1.0
  Tl  Tl3  1  0.23  0.0  0.75  1.0
  Se  Se1  1  0.0  0.0  0.21  1.0

data_AlTl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.58
_cell_length_c   6.11
_cell_angle_alpha   112.0
_cell_angle_beta   111.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Se
_chemical_formula_sum   'Al1 Tl2 Se1'
_cell_volume   106.21
_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  0.0  0.75  0.52  1.0
  Tl  Tl2  1  0.71  0.16  0.16  1.0
  Se  Se3  1  0.0  0.21  0.21  1.0

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