data_[Ca6V2F16]
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 [C222]
_cell_length_a [5.9788]
_cell_length_b [10.7081]
_cell_length_c [6.7227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Ca3VF8]
_chemical_formula_sum '[Ca6 V2 F16]'
_cell_volume [430.3974]
_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
[
  Ca  Ca0  4  0.2500  0.2500  0.2555  1
  Ca  Ca1  2  0.0000  0.5000  0.0000  1
  V  V2  2  0.0000  0.5000  0.5000  1
  F  F3  8  0.2297  0.4660  0.2612  1
  F  F4  4  0.0000  0.2875  0.0000  1
  F  F5  4  0.0000  0.3001  0.5000  1
]