data_Nd2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   4.05
_cell_length_c   15.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2S3
_chemical_formula_sum   'Nd8 S12'
_cell_volume   475.52
_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
  Nd  Nd0  1  0.76  0.01  0.69  1.0
  Nd  Nd1  1  0.83  0.04  0.2  1.0
  Nd  Nd2  1  0.08  0.04  0.63  1.0
  Nd  Nd3  1  0.51  0.01  0.13  1.0
  Nd  Nd4  1  0.99  0.04  0.51  1.0
  Nd  Nd5  1  0.41  0.01  0.02  1.0
  Nd  Nd6  1  0.66  0.01  0.45  1.0
  Nd  Nd7  1  0.74  0.04  0.96  1.0
  S  S8  1  0.69  0.01  0.05  1.0
  S  S9  1  0.07  0.04  0.71  1.0
  S  S10  1  0.66  0.01  0.42  1.0
  S  S11  1  0.41  0.01  0.4  1.0
  S  S12  1  0.82  0.04  0.11  1.0
  S  S13  1  0.94  0.01  0.77  1.0
  S  S14  1  0.56  0.04  0.87  1.0
  S  S15  1  0.68  0.01  0.53  1.0
  S  S16  1  0.09  0.04  0.24  1.0
  S  S17  1  0.84  0.04  0.22  1.0
  S  S18  1  0.43  0.01  0.93  1.0
  S  S19  1  0.81  0.04  0.59  1.0

data_Nd2S3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.05
_cell_length_b   7.5
_cell_length_c   15.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nd2S3
_chemical_formula_sum   'Nd8 S12'
_cell_volume   475.52
_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
  Nd  Nd0  2  0.49  0.01  0.87  1.0
  Nd  Nd1  2  0.49  0.66  0.2  1.0
  Nd  Nd2  2  0.49  0.76  0.31  1.0
  Nd  Nd3  2  0.49  0.92  0.63  1.0
  S  S4  2  0.49  0.19  0.95  1.0
  S  S5  2  0.49  0.66  0.58  1.0
  S  S6  2  0.49  0.68  0.11  1.0
  S  S7  2  0.49  0.91  0.6  1.0
  S  S8  2  0.49  0.93  0.71  1.0
  S  S9  2  0.49  0.94  0.23  1.0

Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S
Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S 0 19 o o o 0 13 o o o 1 17 o o o 1 12 o o o 1 16 + o o 2 9 o o o 2 4 - o o 3 5 o o o 3 8 o o o 4 19 o o o 5 18 o o - 6 10 o o o 6 11 o o o 6 15 o o o 7 8 o o + 7 14 o o o 8 12 o o o 9 13 - o o 10 11 o o o 14 18 o o o 15 19 o o o 16 17 - o o 