data_AlTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12
_cell_length_b   8.12
_cell_length_c   8.12
_cell_angle_alpha   27.07
_cell_angle_beta   27.07
_cell_angle_gamma   27.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTlSe2
_chemical_formula_sum   'Al1 Tl1 Se2'
_cell_volume   97.75
_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  Tl3  1  0.0  0.0  0.73  1.0
  Se  Se1  1  0.0  0.0  0.42  1.0
  Se  Se2  1  0.0  0.0  0.03  1.0

data_AlTlSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   3.8
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   105.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlTlSe2
_chemical_formula_sum   'Al2 Tl2 Se4'
_cell_volume   195.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.27  1.0
  Se  Se2  2  0.0  0.0  0.58  1.0
  Se  Se3  2  0.0  0.0  0.97  1.0

Al Tl Se Se