data_NdS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdS3
_chemical_formula_sum   'Nd2 S6'
_cell_volume   162.36
_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
  Nd  Nd0  1  0.0  0.32  0.42  1.0
  Nd  Nd1  1  0.88  0.66  0.25  1.0
  S  S2  1  0.0  0.76  0.25  1.0
  S  S3  1  0.64  0.1  0.25  1.0
  S  S4  1  0.36  0.1  0.25  1.0
  S  S5  1  0.88  0.23  0.42  1.0
  S  S6  1  0.23  0.88  0.42  1.0
  S  S7  1  0.52  0.88  0.42  1.0

data_NdS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.66
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NdS3
_chemical_formula_sum   'Nd2 S6'
_cell_volume   162.36
_cell_formula_units_Z   2
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  0.08  0.56  0.83  1.0
  S  S1  2  0.08  0.08  0.39  1.0
  S  S2  2  0.08  0.44  0.73  1.0
  S  S3  2  0.08  0.79  0.39  1.0

Nd Nd S S S S S S
Nd Nd S S S S S S 0 5 - o o 1 2 + o o 2 6 o o o 3 7 o - o 3 4 o o o 3 5 o o o 4 6 o - o 6 7 o o o 