data_LiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   145.01
_cell_angle_beta   143.45
_cell_angle_gamma   51.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSe2
_chemical_formula_sum   'Li1 Se2'
_cell_volume   67.22
_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  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.08  1.0
  Se  Se2  1  0.0  0.0  0.41  1.0

data_LiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.65
_cell_length_c   5.83
_cell_angle_alpha   108.28
_cell_angle_beta   107.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSe2
_chemical_formula_sum   'Li1 Se2'
_cell_volume   67.22
_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  0.0  0.0  0.0  1.0
  Se  Se1  1  0.59  0.59  0.59  1.0
  Se  Se2  1  0.92  0.92  0.92  1.0

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