data_AlAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs2Se
_chemical_formula_sum   'Al1 As2 Se1'
_cell_volume   77.09
_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  0.5  0.13  0.51  1.0
  As  As2  1  0.5  0.87  0.51  1.0
  Se  Se3  1  0.01  0.0  0.0  1.0

data_AlAs2Se
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.21
_cell_length_b   3.01
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   109.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   AlAs2Se
_chemical_formula_sum   'Al1 As2 Se1'
_cell_volume   77.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  2  0.5  0.5  0.87  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

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