data_[Li4Se4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4991]
_cell_length_b [16.0308]
_cell_length_c [7.2013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiSeBr4]
_chemical_formula_sum '[Li4 Se4 Br16]'
_cell_volume [770.1838]
_cell_formula_units_Z [4]
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  4  0.0000  0.3167  0.2500  1.0
  Se  Se1  4  0.0000  0.1803  0.7500  1.0
  Br  Br2  8  0.2381  0.2979  0.7385  1.0
  Br  Br3  8  0.2390  0.9286  0.2460  1.0
]