data_LiIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   3.86
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   105.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2Se
_chemical_formula_sum   'Li1 In2 Se1'
_cell_volume   99.79
_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  0.22  0.0  0.49  1.0
  In  In0  1  0.62  0.0  0.31  1.0
  In  In1  1  0.6  0.93  0.99  1.0
  Se  Se3  1  0.23  0.93  0.24  1.0

data_LiIn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.03
_cell_length_c   6.65
_cell_angle_alpha   105.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2Se
_chemical_formula_sum   'Li1 In2 Se1'
_cell_volume   99.79
_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  0.78  0.51  1.0
  In  In1  1  0.0  0.38  0.69  1.0
  In  In2  1  0.07  0.4  0.01  1.0
  Se  Se3  1  0.07  0.77  0.76  1.0

Li In In Se
Li In In Se 0 3 o - o 1 3 o - o 1 2 o - - 2 3 o o + 2 3 + o + 