data_LiFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   143.19
_cell_angle_beta   143.19
_cell_angle_gamma   53.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeSe2
_chemical_formula_sum   'Li1 Fe1 Se2'
_cell_volume   68.62
_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  Li1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.82  0.58  1.0
  Se  Se2  1  0.82  0.0  0.58  1.0
  Se  Se3  1  0.0  0.0  0.17  1.0

data_LiFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   5.77
_cell_angle_alpha   108.4
_cell_angle_beta   108.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeSe2
_chemical_formula_sum   'Li1 Fe1 Se2'
_cell_volume   68.62
_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
  Fe  Fe1  1  0.24  0.82  0.24  1.0
  Se  Se2  1  0.42  0.0  0.24  1.0
  Se  Se3  1  0.83  0.0  0.83  1.0

Li Fe Se Se