data_LiIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   3.89
_cell_angle_alpha   108.03
_cell_angle_beta   108.03
_cell_angle_gamma   124.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2Se
_chemical_formula_sum   'Li1 In2 Se1'
_cell_volume   96.26
_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
  In  In0  1  0.19  0.8  0.46  1.0
  In  In1  1  0.19  0.2  0.46  1.0
  Se  Se3  1  0.95  0.0  0.0  1.0

data_LiIn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.42
_cell_length_c   6.32
_cell_angle_alpha   110.4
_cell_angle_beta   107.85
_cell_angle_gamma   90.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2Se
_chemical_formula_sum   'Li1 In2 Se1'
_cell_volume   96.26
_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
  In  In1  1  0.34  0.81  0.61  1.0
  In  In2  1  0.75  0.81  0.02  1.0
  Se  Se3  1  0.0  0.05  0.05  1.0

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