data_[Li4Ca2Nb2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.4369]
_cell_length_b [7.0624]
_cell_length_c [7.0549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li2CaNbF8]
_chemical_formula_sum '[Li4 Ca2 Nb2 F16]'
_cell_volume [320.7123]
_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
[
  Li  Li0  4  0.0000  0.5000  0.3033  1.0
  Ca  Ca1  2  0.0000  0.0000  0.5000  1.0
  Nb  Nb2  2  0.0000  0.0000  0.0000  1.0
  F  F3  8  0.2059  0.0000  0.2253  1.0
  F  F4  4  0.0000  0.2735  0.0000  1.0
  F  F5  4  0.0000  0.3137  0.5000  1.0
]