data_[Li3Ni1O1F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  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 [2.9087]
_cell_length_b [2.9087]
_cell_length_c [8.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li3NiOF3]
_chemical_formula_sum '[Li3 Ni1 O1 F3]'
_cell_volume [70.4003]
_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  0.0000  0.0000  0.2515  1.0
  Li  Li1  1  0.5000  0.5000  0.5000  1.0
  Ni  Ni2  1  0.5000  0.5000  0.0000  1.0
  O  O3  1  0.0000  0.0000  0.0000  1.0
  F  F4  2  0.5000  0.5000  0.2596  1.0
  F  F5  1  0.0000  0.0000  0.5000  1.0
]