data_As2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2Se
_chemical_formula_sum   'As4 Se2'
_cell_volume   119.79
_cell_formula_units_Z   2
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  0.0  0.0  0.81  1.0
  As  As2  1  0.48  0.43  0.21  1.0
  As  As3  1  0.0  0.87  0.4  1.0
  Se  Se4  1  0.48  0.43  0.4  1.0
  Se  Se5  1  0.0  0.87  0.21  1.0

data_As2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2Se
_chemical_formula_sum   'As4 Se2'
_cell_volume   119.79
_cell_formula_units_Z   2
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  0.87  0.4  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.0  0.0  0.81  1.0
  As  As3  1  0.48  0.43  0.21  1.0
  Se  Se4  1  -0.0  0.87  0.21  1.0
  Se  Se5  1  0.48  0.43  0.4  1.0

As As As As Se Se
As As As As Se Se 0 1 o o - 2 4 o o o 3 5 o o o 