data_[Li2Ca4F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2712]
_cell_length_b [6.2218]
_cell_length_c [8.3752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCa2F6]
_chemical_formula_sum '[Li2 Ca4 F12]'
_cell_volume [230.5901]
_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  2  0.5000  0.0000  0.5000  1
  Ca  Ca1  4  0.2097  0.6215  0.2479  1
  F  F2  4  0.1289  0.6443  0.9365  1
  F  F3  4  0.2924  0.1939  0.9423  1
  F  F4  4  0.3905  0.5411  0.7410  1
]