data_[Li18Mn18F54]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.0607]
_cell_length_b [6.0607]
_cell_length_c [33.6896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li18 Mn18 F54]'
_cell_volume [1071.6852]
_cell_formula_units_Z [18]
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  18  0.0000  0.3218  0.2500  1
  Mn  Mn1  12  0.0000  0.0000  0.1613  1
  Mn  Mn2  6  0.0000  -0.0000  0.0000  1
  F  F3  36  0.0023  0.3448  0.8580  1
  F  F4  12  0.0000  0.0000  0.0883  1
  F  F5  6  0.0000  0.0000  0.2500  1
]