data_As5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As5Se
_chemical_formula_sum   'As5 Se1'
_cell_volume   121.94
_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  0.11  0.0  0.55  1.0
  As  As1  1  0.07  0.85  0.55  1.0
  As  As2  1  0.44  0.7  0.55  1.0
  As  As3  1  0.63  0.52  0.0  1.0
  As  As4  1  0.0  0.03  0.0  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_As5Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As5Se
_chemical_formula_sum   'As5 Se1'
_cell_volume   121.94
_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  0.03  1.0
  As  As1  1  -0.0  0.63  0.52  1.0
  As  As2  1  0.55  0.07  0.85  1.0
  As  As3  1  0.55  0.11  0.0  1.0
  As  As4  1  0.55  0.44  0.7  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

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