data_[Ca4V4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  V  1.6300  1.3500  0.7775
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1664]
_cell_length_b [6.5823]
_cell_length_c [7.8154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaVF5]
_chemical_formula_sum '[Ca4 V4 F20]'
_cell_volume [426.6090]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.0000  0.4556  0.7500  1.0
  V  V1  4  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.0100  0.2963  0.4676  1.0
  F  F3  8  0.2318  0.0175  0.1188  1.0
  F  F4  4  0.0000  0.0887  0.7500  1.0
]