data_Li2CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   112.19
_cell_angle_beta   112.19
_cell_angle_gamma   104.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuF4
_chemical_formula_sum   'Li4 Cu2 F8'
_cell_volume   138.61
_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  0.58  0.16  0.13  1.0
  Li  Li1  1  0.0  0.58  0.35  1.0
  Li  Li2  1  0.58  0.0  0.61  1.0
  Li  Li3  1  0.16  0.58  0.87  1.0
  Cu  Cu4  1  0.0  0.16  0.74  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0
  F  F6  1  0.16  0.84  0.88  1.0
  F  F7  1  0.84  0.16  0.12  1.0
  F  F8  1  0.0  0.31  0.36  1.0
  F  F9  1  0.31  0.0  0.59  1.0
  F  F10  1  0.84  0.0  0.62  1.0
  F  F11  1  0.16  0.69  0.85  1.0
  F  F12  1  0.47  0.0  0.62  1.0
  F  F13  1  0.16  0.31  0.85  1.0

data_Li2CuF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   104.16
_cell_angle_beta   112.19
_cell_angle_gamma   112.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuF4
_chemical_formula_sum   'Li4 Cu2 F8'
_cell_volume   138.61
_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  0.13  0.58  0.16  1.0
  Li  Li1  1  0.35  0.0  0.58  1.0
  Li  Li2  1  0.61  0.58  0.0  1.0
  Li  Li3  1  0.87  0.16  0.58  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.74  0.0  0.16  1.0
  F  F6  1  0.12  0.84  0.16  1.0
  F  F7  1  0.36  0.0  0.31  1.0
  F  F8  1  0.59  0.31  0.0  1.0
  F  F9  1  0.62  0.47  0.0  1.0
  F  F10  1  0.62  0.84  0.0  1.0
  F  F11  1  0.85  0.16  0.69  1.0
  F  F12  1  0.85  0.16  0.31  1.0
  F  F13  1  0.88  0.16  0.84  1.0

Li Li Li Li Cu Cu F F F F F F F F