data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   129.45
_cell_angle_beta   129.45
_cell_angle_gamma   74.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuF4
_chemical_formula_sum   'Li2 Cu2 F8'
_cell_volume   133.85
_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  0.0  0.33  1.0
  Li  Li1  1  0.0  0.0  0.44  1.0
  Cu  Cu2  1  0.0  0.62  0.0  1.0
  Cu  Cu3  1  0.62  0.0  0.0  1.0
  F  F4  1  0.91  0.7  0.25  1.0
  F  F5  1  0.09  0.7  0.14  1.0
  F  F6  1  0.91  0.7  0.75  1.0
  F  F7  1  0.53  0.91  0.25  1.0
  F  F8  1  0.09  0.7  0.64  1.0
  F  F9  1  0.7  0.91  0.14  1.0
  F  F10  1  0.53  0.91  0.75  1.0
  F  F11  1  0.7  0.91  0.64  1.0

data_LiCuF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.13
_cell_angle_alpha   115.27
_cell_angle_beta   115.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuF4
_chemical_formula_sum   'Li2 Cu2 F8'
_cell_volume   133.85
_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  0.56  0.0  0.56  1.0
  Li  Li1  1  0.67  0.0  0.67  1.0
  Cu  Cu2  1  0.0  0.0  0.62  1.0
  Cu  Cu3  1  0.62  0.62  0.62  1.0
  F  F4  1  0.07  0.7  0.16  1.0
  F  F5  1  0.16  0.91  0.69  1.0
  F  F6  1  0.28  0.91  0.98  1.0
  F  F7  1  0.45  0.7  0.37  1.0
  F  F8  1  0.57  0.7  0.65  1.0
  F  F9  1  0.66  0.91  0.19  1.0
  F  F10  1  0.78  0.91  0.48  1.0
  F  F11  1  0.95  0.7  0.87  1.0

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