data_[K6Ba6V6]
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
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.1323]
_cell_length_b [6.1323]
_cell_length_c [25.2540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KBaV]
_chemical_formula_sum '[K6 Ba6 V6]'
_cell_volume [822.4513]
_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  3  0.0000  0.0000  0.1506  1
  K  K1  3  0.0000  0.0000  0.7523  1
  Ba  Ba2  3  0.0000  0.0000  0.5843  1
  Ba  Ba3  3  0.0000  0.0000  0.9855  1
  V  V4  3  0.0000  0.0000  0.2897  1
  V  V5  3  0.0000  0.0000  0.3617  1
]