data_[Ba2V4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [6.5938]
_cell_length_b [10.3592]
_cell_length_c [4.0337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaV2F8]
_chemical_formula_sum '[Ba2 V4 F16]'
_cell_volume [273.9572]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  2  0.4918  0.5000  0.0135  1.0
  V  V1  4  0.4825  0.1650  0.4952  1.0
  F  F2  4  0.0013  0.2804  0.0020  1.0
  F  F3  4  0.1924  0.1323  0.5739  1.0
  F  F4  4  0.3093  0.3413  0.4453  1.0
  F  F5  2  0.1017  0.5000  0.7310  1.0
  F  F6  2  0.4015  0.0000  0.2232  1.0
]