data_[K6Zr6]
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 [P2_1/m]
_cell_length_a [7.0228]
_cell_length_b [5.3004]
_cell_length_c [11.8891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KZr]
_chemical_formula_sum '[K6 Zr6]'
_cell_volume [438.0976]
_cell_formula_units_Z [6]
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  2  0.1952  0.7500  0.2726  1
  K  K1  2  0.2050  0.2500  0.0723  1
  K  K2  2  0.3059  0.7500  0.8508  1
  Zr  Zr3  2  0.0223  0.7500  0.5570  1
  Zr  Zr4  2  0.2824  0.2500  0.6352  1
  Zr  Zr5  2  0.4909  0.7500  0.5546  1
]