data_[K4Zr4Sc2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7302]
_cell_length_b [11.6423]
_cell_length_c [8.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Zr2ScSe6]
_chemical_formula_sum '[K4 Zr4 Sc2 Se12]'
_cell_volume [622.3979]
_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  0.1668  0.0000  1.0
  Zr  Zr1  4  0.0000  0.3328  0.5000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2339  0.1654  0.6977  1.0
  Se  Se4  4  0.2308  0.5000  0.6969  1.0
]