data_[K4Nd4Zr2Se12]
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
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2930]
_cell_length_b [12.4714]
_cell_length_c [8.2329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Nd2ZrSe6]
_chemical_formula_sum '[K4 Nd4 Zr2 Se12]'
_cell_volume [713.9501]
_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  4  0.0000  0.1711  0.0000  1.0
  Nd  Nd1  4  0.0000  0.3333  0.5000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2251  0.1552  0.7028  1.0
  Se  Se4  4  0.2387  0.0000  0.2990  1.0
]