data_[Li1Mo1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mo  2.1600  1.4500  0.7750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2329]
_cell_length_b [5.2589]
_cell_length_c [5.5338]
_cell_angle_alpha [89.4653]
_cell_angle_beta [61.8941]
_cell_angle_gamma [60.4795]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMoF6]
_chemical_formula_sum '[Li1 Mo1 F6]'
_cell_volume [111.8578]
_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  0.5000  0.5000  1.0
  Mo  Mo1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1004  0.6585  0.7651  1.0
  F  F3  2  0.1059  0.7561  0.2458  1.0
  F  F4  2  0.4819  0.8561  0.7545  1.0
]