data_[K8Zr8]
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
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [16.2419]
_cell_length_b [16.2419]
_cell_length_c [3.1015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KZr]
_chemical_formula_sum '[K8 Zr8]'
_cell_volume [818.1765]
_cell_formula_units_Z [8]
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  8  0.0409  0.8042  0.5000  1
  Zr  Zr1  8  0.1805  0.2671  0.5000  1
]