data_[K3Nd3Sc12Se24]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.1352]
_cell_length_b [8.1352]
_cell_length_c [21.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KNd(ScSe2)4]
_chemical_formula_sum '[K3 Nd3 Sc12 Se24]'
_cell_volume [1214.8445]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3629  1
  Nd  Nd1  3  0.0000  0.0000  0.0051  1
  Sc  Sc2  9  0.1730  0.3460  0.8309  1
  Sc  Sc3  3  0.0000  0.0000  0.6275  1
  Se  Se4  9  0.0281  0.5141  0.7639  1
  Se  Se5  9  0.1702  0.3403  0.5782  1
  Se  Se6  3  0.0000  0.0000  0.2281  1
  Se  Se7  3  0.0000  0.0000  0.7573  1
]