data_[Li3Cu1O1F3]
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
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8059]
_cell_length_b [2.8059]
_cell_length_c [9.2124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li3CuOF3]
_chemical_formula_sum '[Li3 Cu1 O1 F3]'
_cell_volume [72.5321]
_cell_formula_units_Z [1]
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  0.5000  0.2738  1.0
  Li  Li1  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  O  O3  1  0.5000  0.5000  0.0000  1.0
  F  F4  2  0.0000  0.0000  0.2751  1.0
  F  F5  1  0.5000  0.5000  0.5000  1.0
]