data_LiCu2F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   9.86
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   95.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2F4
_chemical_formula_sum   'Li2 Cu4 F8'
_cell_volume   156.68
_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  1  0.5  0.47  0.1  1.0
  Li  Li1  1  1.0  0.4  0.17  1.0
  Cu  Cu2  1  0.8  0.74  0.39  1.0
  Cu  Cu3  1  0.8  0.2  0.39  1.0
  Cu  Cu4  1  0.7  0.67  0.87  1.0
  Cu  Cu5  1  0.7  0.13  0.87  1.0
  F  F6  1  0.82  0.08  0.2  1.0
  F  F7  1  0.82  0.71  0.2  1.0
  F  F8  1  0.7  0.47  0.37  1.0
  F  F9  1  0.8  0.4  0.89  1.0
  F  F10  1  0.68  0.15  0.06  1.0
  F  F11  1  0.68  0.78  0.06  1.0
  F  F12  1  0.0  0.93  0.0  1.0
  F  F13  1  0.0  0.0  0.0  1.0

data_LiCu2F4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.29
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2F4
_chemical_formula_sum   'Li2 Cu4 F8'
_cell_volume   156.68
_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  1  0.0  0.83  0.6  1.0
  Li  Li1  1  0.5  0.9  0.53  1.0
  Cu  Cu2  1  0.2  0.61  0.26  1.0
  Cu  Cu3  1  0.2  0.61  0.8  1.0
  Cu  Cu4  1  0.3  0.13  0.33  1.0
  Cu  Cu5  1  0.3  0.13  0.87  1.0
  F  F6  1  -0.0  0.0  0.07  1.0
  F  F7  1  0.0  0.0  0.0  1.0
  F  F8  1  0.18  0.8  0.29  1.0
  F  F9  1  0.18  0.8  0.92  1.0
  F  F10  1  0.2  0.11  0.6  1.0
  F  F11  1  0.3  0.63  0.53  1.0
  F  F12  1  0.32  0.94  0.22  1.0
  F  F13  1  0.32  0.94  0.85  1.0

Li Li Cu Cu Cu Cu F F F F F F F F
Li Li Cu Cu Cu Cu F F F F F F F F 0 1 - o o 0 1 o o o 0 9 o o - 0 8 o o o 1 9 o o - 1 8 o o o 2 7 o o o 3 6 o o o 4 11 o o + 5 10 o o + 6 10 o o o 7 11 o o o 12 13 o + o 