data_[Nd2S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [17.0324]
_cell_length_b [5.0826]
_cell_length_c [17.0324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nd2S3]
_chemical_formula_sum '[Nd2 S3]'
_cell_volume [1276.9221]
_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
[
  Nd  Nd0  1  0.4396  0.0000  0.5185  1
  Nd  Nd1  1  0.5020  0.5000  0.4104  1
  S  S2  2  0.5980  0.2476  0.5668  1
  S  S3  1  0.3624  0.5000  0.4374  1
]