data_As3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As3Se
_chemical_formula_sum   'As3 Se1'
_cell_volume   78.56
_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
  As  As0  1  0.71  0.0  0.28  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.71  0.0  0.55  1.0
  Se  Se3  1  0.0  0.0  0.92  1.0

data_As3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As3Se
_chemical_formula_sum   'As3 Se1'
_cell_volume   78.56
_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
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.71  0.0  0.28  1.0
  As  As2  1  0.71  0.0  0.55  1.0
  Se  Se3  1  0.0  0.0  0.92  1.0

As As As Se