data_[Li1Mn5O5F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4881]
_cell_length_b [3.4881]
_cell_length_c [15.9695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiMn5O5F]
_chemical_formula_sum '[Li1 Mn5 O5 F1]'
_cell_volume [168.2666]
_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  0.1590  1.0
  Mn  Mn1  1  0.0000  0.0000  0.5027  1.0
  Mn  Mn2  1  0.0000  0.0000  0.8392  1.0
  Mn  Mn3  1  0.6667  0.3333  0.0071  1.0
  Mn  Mn4  1  0.6667  0.3333  0.3355  1.0
  Mn  Mn5  1  0.6667  0.3333  0.6708  1.0
  O  O6  1  0.0000  0.0000  0.0408  1.0
  O  O7  1  0.0000  0.0000  0.3673  1.0
  O  O8  1  0.0000  0.0000  0.7042  1.0
  O  O9  1  0.6667  0.3333  0.5357  1.0
  O  O10  1  0.6667  0.3333  0.8722  1.0
  F  F11  1  0.6667  0.3333  0.2025  1.0
]