data_LiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSe
_chemical_formula_sum   'Li2 Se2'
_cell_volume   85.75
_cell_formula_units_Z   2
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  0.52  0.88  0.21  1.0
  Li  Li1  1  0.0  0.76  0.44  1.0
  Se  Se2  1  0.52  0.88  0.3  1.0
  Se  Se3  1  0.0  0.76  0.35  1.0

data_LiSe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiSe
_chemical_formula_sum   'Li2 Se2'
_cell_volume   85.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.26  0.56  0.88  1.0
  Se  Se1  2  0.26  0.56  0.97  1.0

Li Li Se Se
Li Li Se Se 0 2 o o o 1 3 o o o 