data_As2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   12.87
_cell_length_c   26.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2Se3
_chemical_formula_sum   'As4 Se6'
_cell_volume   1429.08
_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  0.37  0.76  0.13  1.0
  As  As1  1  0.37  0.26  0.08  1.0
  As  As2  1  0.1  0.98  0.08  1.0
  As  As3  1  0.1  0.48  0.13  1.0
  Se  Se4  1  0.87  0.91  0.16  1.0
  Se  Se5  1  0.87  0.41  0.05  1.0
  Se  Se6  1  0.31  0.84  0.05  1.0
  Se  Se7  1  0.31  0.34  0.16  1.0
  Se  Se8  1  0.57  0.62  0.09  1.0
  Se  Se9  1  0.57  0.12  0.12  1.0

As As As As Se Se Se Se Se Se 0 6 o o o 0 8 o o o 0 4 o o o 1 7 o o o 1 9 o o o 1 5 o o o 2 4 - o o 2 6 o o o 2 9 o + o 3 5 - o o 3 7 o o o 3 8 o o o 
data_As2Se3
_symmetry_space_group_name_H-M   Pmn2_1
_cell_length_a   12.1
_cell_length_b   26.97
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   31
_chemical_formula_structural   As2Se3
_chemical_formula_sum   'As4 Se6'
_cell_volume   1429.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+1/2, -y, z+1/2'
  3  '-x, y, z'
  4  'x+1/2, -y, z+1/2'
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  4  0.14  0.97  0.11  1.0
  Se  Se1  4  0.22  0.05  0.97  1.0
  Se  Se2  2  0.0  0.01  0.45  1.0
