data_[Sr8Nd4Al4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0055]
_cell_length_b [18.1254]
_cell_length_c [12.4581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2NdAlS5]
_chemical_formula_sum '[Sr8 Nd4 Al4 S20]'
_cell_volume [904.4786]
_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
[
  Sr  Sr0  4  0.0000  0.1128  0.6827  1.0
  Sr  Sr1  4  0.0000  0.1211  0.3291  1.0
  Nd  Nd2  4  0.0000  0.2068  0.0298  1.0
  Al  Al3  4  0.0000  0.4454  0.4266  1.0
  S  S4  4  0.0000  0.0393  0.0237  1.0
  S  S5  4  0.0000  0.2952  0.6832  1.0
  S  S6  4  0.0000  0.3247  0.3698  1.0
  S  S7  4  0.0000  0.3566  0.0086  1.0
  S  S8  4  0.0000  0.4967  0.7705  1.0
]