data_LiInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   7.31
_cell_angle_alpha   131.36
_cell_angle_beta   131.36
_cell_angle_gamma   71.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiInSe2
_chemical_formula_sum   'Li2 In2 Se4'
_cell_volume   215.75
_cell_formula_units_Z   2
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
  Li  Li3  1  0.0  0.01  0.97  1.0
  In  In0  1  0.0  0.0  0.95  1.0
  In  In1  1  0.01  0.0  0.97  1.0
  Se  Se4  1  0.51  0.46  0.51  1.0
  Se  Se5  1  0.51  0.56  0.46  1.0
  Se  Se6  1  0.56  0.49  0.43  1.0
  Se  Se7  1  0.46  0.52  0.49  1.0

data_LiInSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   7.31
_cell_angle_alpha   114.32
_cell_angle_beta   114.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiInSe2
_chemical_formula_sum   'Li2 In2 Se4'
_cell_volume   215.75
_cell_formula_units_Z   2
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
  Li  Li1  1  0.04  0.01  0.04  1.0
  In  In2  1  0.03  0.0  0.04  1.0
  In  In3  1  0.05  0.0  0.05  1.0
  Se  Se4  1  0.03  0.52  0.49  1.0
  Se  Se5  1  0.06  0.49  0.62  1.0
  Se  Se6  1  0.1  0.56  0.6  1.0
  Se  Se7  1  0.94  0.46  0.45  1.0

Li Li In In Se Se Se Se