data_LiFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   3.73
_cell_angle_alpha   111.98
_cell_angle_beta   111.98
_cell_angle_gamma   41.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2Se
_chemical_formula_sum   'Li1 Fe2 Se1'
_cell_volume   52.78
_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  Li2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.43  0.0  0.87  1.0
  Fe  Fe1  1  0.09  0.0  0.55  1.0
  Se  Se3  1  0.76  0.0  0.71  1.0

data_LiFe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.73
_cell_length_c   4.82
_cell_angle_alpha   111.98
_cell_angle_beta   110.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2Se
_chemical_formula_sum   'Li1 Fe2 Se1'
_cell_volume   52.78
_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  0.0  0.55  0.09  1.0
  Fe  Fe2  1  0.0  0.87  0.43  1.0
  Se  Se3  1  0.0  0.71  0.76  1.0

Li Fe Fe Se
Li Fe Fe Se 0 3 - o - 0 2 o o o 0 2 o o - 1 2 o o o 1 3 o o o 2 3 - o o 