data_AlAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   25.06
_cell_angle_beta   25.06
_cell_angle_gamma   25.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAsSe2
_chemical_formula_sum   'Al1 As1 Se2'
_cell_volume   102.18
_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  0.55  1.0
  As  As1  1  0.0  0.0  0.96  1.0
  Se  Se2  1  0.0  0.0  0.79  1.0
  Se  Se3  1  0.0  0.0  0.39  1.0

data_AlAsSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.5
_cell_length_b   3.75
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   104.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlAsSe2
_chemical_formula_sum   'Al2 As2 Se4'
_cell_volume   204.36
_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  0.45  1.0
  As  As1  2  0.0  0.0  0.04  1.0
  Se  Se2  2  0.0  0.0  0.21  1.0
  Se  Se3  2  0.0  0.0  0.61  1.0

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