data_[Nd6Al3S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P3]
_cell_length_a [10.0862]
_cell_length_b [10.0862]
_cell_length_c [5.9096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Nd6Al3S14]
_chemical_formula_sum '[Nd6 Al3 S14]'
_cell_volume [520.6460]
_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  3  0.0344  0.5649  0.2500  1
  Nd  Nd1  3  0.2963  0.0998  0.7469  1
  Al  Al2  1  0.0000  0.0000  0.1672  1
  Al  Al3  1  0.3333  0.6667  0.6656  1
  Al  Al4  1  0.6667  0.3333  0.5203  1
  S  S5  3  0.0836  0.8484  0.0188  1
  S  S6  3  0.1844  0.4316  0.5165  1
  S  S7  3  0.4322  0.1875  0.2927  1
  S  S8  3  0.5170  0.4198  0.7487  1
  S  S9  1  0.0000  0.0000  0.5421  1
  S  S10  1  0.3333  0.6667  0.0412  1
]