data_[Li8Ga8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [11.1252]
_cell_length_b [12.0338]
_cell_length_c [6.6047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [LiGaSe2]
_chemical_formula_sum '[Li8 Ga8 Se16]'
_cell_volume [884.2229]
_cell_formula_units_Z [8]
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  8  0.0000  0.1446  0.3289  1.0
  Ga  Ga1  8  0.1410  0.0000  0.8443  1.0
  Se  Se2  8  0.0000  0.1489  0.9400  1.0
  Se  Se3  8  0.1569  0.0000  0.4715  1.0
]