data_[Nd4P4S16Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4758]
_cell_length_b [8.8910]
_cell_length_c [7.0667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdPS4Cl]
_chemical_formula_sum '[Nd4 P4 S16 Cl4]'
_cell_volume [809.8532]
_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  0.1702  0.0000  0.0674  1
  P  P1  4  0.1621  0.5000  0.2777  1
  S  S2  8  0.2309  0.3241  0.1710  1
  S  S3  4  0.0012  0.5000  0.1495  1
  S  S4  4  0.1599  0.5000  0.5572  1
  Cl  Cl5  4  0.0118  0.0000  0.2448  1
]