data_[Nd4H4S4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4542]
_cell_length_b [12.3671]
_cell_length_c [6.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdHSO5]
_chemical_formula_sum '[Nd4 H4 S4 O20]'
_cell_volume [358.4607]
_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  0.1653  0.0644  0.3030  1
  H  H1  4  0.2086  0.6585  0.9717  1
  S  S2  4  0.4045  0.1458  0.8865  1
  O  O3  4  0.1990  0.0669  0.9503  1
  O  O4  4  0.2197  0.2455  0.8150  1
  O  O5  4  0.2330  0.5879  0.0401  1
  O  O6  4  0.3009  0.6683  0.4374  1
  O  O7  4  0.4746  0.0960  0.7138  1
]