data_[K1Ba2Cu1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4680]
_cell_length_b [5.9296]
_cell_length_c [8.7378]
_cell_angle_alpha [83.1964]
_cell_angle_beta [85.2100]
_cell_angle_gamma [80.2563]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KBa2CuF8]
_chemical_formula_sum '[K1 Ba2 Cu1 F8]'
_cell_volume [226.0736]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Ba  Ba1  2  0.4966  0.4941  0.2554  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.0444  0.2861  0.2360  1.0
  F  F4  2  0.0951  0.1756  0.8278  1.0
  F  F5  2  0.3527  0.8055  0.9845  1.0
  F  F6  2  0.4591  0.2641  0.5249  1.0
]