data_[Nd8Ti4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7614]
_cell_length_b [16.6297]
_cell_length_c [11.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2TiNiS5]
_chemical_formula_sum '[Nd8 Ti4 Ni4 S20]'
_cell_volume [705.7419]
_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  4  0.0000  0.1133  0.6939  1.0
  Nd  Nd1  4  0.0000  0.1262  0.3140  1.0
  Ti  Ti2  4  0.0000  0.1856  0.0115  1.0
  Ni  Ni3  4  0.0000  0.4245  0.4440  1.0
  S  S4  4  0.0000  0.0479  0.0481  1.0
  S  S5  4  0.0000  0.2902  0.6626  1.0
  S  S6  4  0.0000  0.3045  0.3622  1.0
  S  S7  4  0.0000  0.3458  0.0068  1.0
  S  S8  4  0.0000  0.4992  0.7809  1.0
]