data_Nd4FeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82
_cell_length_b   6.96
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   119.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4FeS7
_chemical_formula_sum   'Nd8 Fe2 S14'
_cell_volume   582.6
_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  0.64  0.03  0.84  1.0
  Nd  Nd1  1  0.19  0.06  0.32  1.0
  Nd  Nd2  1  0.93  0.03  0.36  1.0
  Nd  Nd3  1  0.29  0.55  0.69  1.0
  Nd  Nd4  1  0.74  0.58  0.2  1.0
  Nd  Nd5  1  0.0  0.55  0.16  1.0
  Nd  Nd6  1  0.9  0.25  0.8  1.0
  Nd  Nd7  1  0.04  0.73  0.73  1.0
  Fe  Fe8  1  0.03  0.59  0.01  1.0
  Fe  Fe9  1  0.9  0.12  0.51  1.0
  S  S10  1  0.69  0.34  0.13  1.0
  S  S11  1  0.06  0.33  0.54  1.0
  S  S12  1  0.06  0.32  0.88  1.0
  S  S13  1  0.24  0.81  0.4  1.0
  S  S14  1  0.87  0.8  0.98  1.0
  S  S15  1  0.87  0.8  0.64  1.0
  S  S16  1  0.72  0.69  0.58  1.0
  S  S17  1  0.09  0.72  0.11  1.0
  S  S18  1  0.93  0.74  0.77  1.0
  S  S19  1  0.22  0.21  0.94  1.0
  S  S20  1  0.85  0.24  0.41  1.0
  S  S21  1  0.0  0.26  0.75  1.0
  S  S22  1  0.93  0.91  0.86  1.0
  S  S23  1  0.01  0.44  0.67  1.0

data_Nd4FeS7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.96
_cell_length_b   9.82
_cell_length_c   9.83
_cell_angle_alpha   119.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4FeS7
_chemical_formula_sum   'Nd8 Fe2 S14'
_cell_volume   582.6
_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  0.27  0.96  0.27  1.0
  Nd  Nd1  1  0.42  0.26  0.8  1.0
  Nd  Nd2  1  0.45  0.71  0.31  1.0
  Nd  Nd3  1  0.45  1.0  0.84  1.0
  Nd  Nd4  1  0.75  0.1  0.2  1.0
  Nd  Nd5  1  0.94  0.81  0.68  1.0
  Nd  Nd6  1  0.97  0.36  0.16  1.0
  Nd  Nd7  1  0.97  0.07  0.64  1.0
  Fe  Fe8  1  0.41  0.97  0.99  1.0
  Fe  Fe9  1  0.88  0.1  0.49  1.0
  S  S10  1  0.09  0.07  0.14  1.0
  S  S11  1  0.19  0.76  0.6  1.0
  S  S12  1  0.2  0.13  0.02  1.0
  S  S13  1  0.2  0.13  0.36  1.0
  S  S14  1  0.26  0.07  0.23  1.0
  S  S15  1  0.28  0.91  0.89  1.0
  S  S16  1  0.31  0.28  0.42  1.0
  S  S17  1  0.56  0.99  0.33  1.0
  S  S18  1  0.66  0.31  0.87  1.0
  S  S19  1  0.67  0.94  0.46  1.0
  S  S20  1  0.68  0.94  0.12  1.0
  S  S21  1  0.74  1.0  0.25  1.0
  S  S22  1  0.76  0.15  0.59  1.0
  S  S23  1  0.79  0.78  0.06  1.0

Nd Nd Nd Nd Nd Nd Nd Nd Fe Fe S S S S S S S S S S S S S S