data_As2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   3.79
_cell_length_c   18.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PbS4
_chemical_formula_sum   'As8 Pb4 S16'
_cell_volume   638.42
_cell_formula_units_Z   4
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  0.08  0.84  0.74  1.0
  As  As1  1  0.97  0.84  0.37  1.0
  As  As2  1  0.53  0.84  0.63  1.0
  As  As3  1  0.52  0.84  0.09  1.0
  As  As4  1  0.39  0.95  0.83  1.0
  As  As5  1  0.37  0.95  0.28  1.0
  As  As6  1  0.93  0.95  0.54  1.0
  As  As7  1  0.83  0.95  0.17  1.0
  Pb  Pb8  1  0.62  0.84  0.54  1.0
  Pb  Pb9  1  0.17  0.84  0.92  1.0
  Pb  Pb10  1  0.74  0.95  1.0  1.0
  Pb  Pb11  1  0.28  0.95  0.37  1.0
  S  S12  1  0.79  0.84  0.68  1.0
  S  S13  1  0.41  0.84  0.59  1.0
  S  S14  1  0.09  0.84  0.94  1.0
  S  S15  1  0.3  0.84  0.95  1.0
  S  S16  1  0.33  0.84  0.69  1.0
  S  S17  1  0.95  0.84  0.86  1.0
  S  S18  1  0.64  0.84  0.51  1.0
  S  S19  1  0.76  0.84  0.42  1.0
  S  S20  1  0.15  0.95  0.5  1.0
  S  S21  1  0.27  0.95  0.4  1.0
  S  S22  1  0.95  0.95  0.05  1.0
  S  S23  1  0.58  0.95  0.22  1.0
  S  S24  1  0.6  0.95  0.96  1.0
  S  S25  1  0.81  0.95  0.97  1.0
  S  S26  1  0.5  0.95  0.32  1.0
  S  S27  1  0.12  0.95  0.23  1.0

data_As2PbS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.79
_cell_length_b   8.91
_cell_length_c   18.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   As2PbS4
_chemical_formula_sum   'As8 Pb4 S16'
_cell_volume   638.42
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.05  0.42  0.33  1.0
  As  As1  2  0.05  0.43  0.87  1.0
  As  As2  2  0.05  0.87  0.22  1.0
  As  As3  2  0.05  0.98  0.59  1.0
  Pb  Pb4  2  0.05  0.33  0.42  1.0
  Pb  Pb5  2  0.05  0.78  0.04  1.0
  S  S6  2  0.05  0.0  0.09  1.0
  S  S7  2  0.05  0.17  0.28  1.0
  S  S8  2  0.05  0.2  0.54  1.0
  S  S9  2  0.05  0.31  0.44  1.0
  S  S10  2  0.05  0.55  0.36  1.0
  S  S11  2  0.05  0.62  0.27  1.0
  S  S12  2  0.05  0.65  0.0  1.0
  S  S13  2  0.05  0.86  0.01  1.0

As As As As As As As As Pb Pb Pb Pb S S S S S S S S S S S S S S S S