data_[Li4Cu4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.5342]
_cell_length_b [4.9896]
_cell_length_c [5.3440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiCuF3]
_chemical_formula_sum '[Li4 Cu4 F12]'
_cell_volume [227.5611]
_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
[
  Li  Li0  2  0.0000  0.2706  0.9834  1.0
  Li  Li1  2  0.0000  0.7826  0.0630  1.0
  Cu  Cu2  4  0.1772  0.2483  0.4914  1.0
  F  F3  4  0.1600  0.9835  0.8687  1.0
  F  F4  4  0.1605  0.5257  0.1318  1.0
  F  F5  2  0.0000  0.0615  0.3190  1.0
  F  F6  2  0.0000  0.4345  0.6508  1.0
]