data_[K1Ba2V1F8]
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
  V  1.6300  1.3500  0.7775
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.5535]
_cell_length_b [8.4055]
_cell_length_c [5.7561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KBa2VF8]
_chemical_formula_sum '[K1 Ba2 V1 F8]'
_cell_volume [217.7407]
_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  0.5000  0.0000  1.0
  Ba  Ba1  2  0.5000  0.2437  0.5000  1.0
  V  V2  1  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.0663  0.1808  0.7785  1.0
  F  F4  2  0.3902  0.0000  0.1994  1.0
  F  F5  2  0.4544  0.5000  0.7371  1.0
]