data_[Li3Se1F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8555]
_cell_length_b [17.2392]
_cell_length_c [6.1775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Li3SeF]
_chemical_formula_sum '[Li3 Se1 F1]'
_cell_volume [410.5890]
_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  0.5000  0.4351  0.9408  1
  Li  Li1  1  0.5000  0.5000  0.4685  1
  Se  Se2  1  0.0000  0.5000  0.7312  1
  F  F3  1  0.5000  0.5000  0.1775  1
]