data_[Li1Ti4Co5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9882]
_cell_length_b [2.9882]
_cell_length_c [14.1862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiTi4Co5]
_chemical_formula_sum '[Li1 Ti4 Co5]'
_cell_volume [126.6712]
_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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.1877  1
  Ti  Ti2  2  0.0000  0.0000  0.3967  1
  Co  Co3  2  0.5000  0.5000  0.0982  1
  Co  Co4  2  0.5000  0.5000  0.2969  1
  Co  Co5  1  0.5000  0.5000  0.5000  1
]