data_[K2Nd2As2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8126]
_cell_length_b [6.6791]
_cell_length_c [8.8187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KNdAsS4]
_chemical_formula_sum '[K2 Nd2 As2 S8]'
_cell_volume [382.2199]
_cell_formula_units_Z [2]
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
[
  K  K0  2  0.2299  0.7500  0.9335  1
  Nd  Nd1  2  0.2715  0.7500  0.4438  1
  As  As2  2  0.2801  0.2500  0.6854  1
  S  S3  4  0.4934  0.0173  0.2853  1
  S  S4  2  0.0650  0.2500  0.8415  1
  S  S5  2  0.0725  0.2500  0.4303  1
]