data_AlAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   149.86
_cell_angle_beta   143.5
_cell_angle_gamma   48.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAsSe2
_chemical_formula_sum   'Al1 As1 Se2'
_cell_volume   105.49
_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
  As  As1  1  0.0  0.0  0.47  1.0
  Se  Se2  1  0.0  0.22  0.72  1.0
  Se  Se3  1  0.84  0.0  0.74  1.0

data_AlAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.43
_cell_length_c   7.08
_cell_angle_alpha   108.25
_cell_angle_beta   105.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAsSe2
_chemical_formula_sum   'Al1 As1 Se2'
_cell_volume   105.49
_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
  As  As1  1  0.53  0.53  0.53  1.0
  Se  Se2  1  0.1  0.26  0.1  1.0
  Se  Se3  1  0.28  0.5  0.5  1.0

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