data_[K4Nd4Sn4S12]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1128]
_cell_length_b [16.3580]
_cell_length_c [11.4901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KNdSnS3]
_chemical_formula_sum '[K4 Nd4 Sn4 S12]'
_cell_volume [773.0287]
_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
[
  K  K0  4  0.0000  0.3292  0.7500  1
  Nd  Nd1  4  0.0000  0.0000  0.0000  1
  Sn  Sn2  4  0.0000  0.3783  0.2500  1
  S  S3  8  0.0000  0.3831  0.0075  1
  S  S4  4  0.0000  0.0147  0.7500  1
]