data_[K4Nd4Zn4Se12]
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
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0203]
_cell_length_b [4.3179]
_cell_length_c [8.6987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNdZnSe3]
_chemical_formula_sum '[K4 Nd4 Zn4 Se12]'
_cell_volume [696.5040]
_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  0.1342  0.0000  0.5704  1
  Nd  Nd1  4  0.1685  0.0000  0.0742  1
  Zn  Zn2  4  0.0312  0.5000  0.2366  1
  Se  Se3  4  0.1625  0.5000  0.3030  1
  Se  Se4  4  0.1746  0.5000  0.8523  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]