data_LiIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.12
_cell_angle_alpha   118.53
_cell_angle_beta   118.53
_cell_angle_gamma   31.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Se
_chemical_formula_sum   'Li1 Ir2 Se1'
_cell_volume   65.39
_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  0.08  0.0  0.07  1.0
  Ir  Ir0  1  0.74  0.0  0.03  1.0
  Ir  Ir1  1  0.48  0.0  1.0  1.0
  Se  Se3  1  0.69  0.0  1.0  1.0

data_LiIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.12
_cell_length_c   5.27
_cell_angle_alpha   118.53
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIr2Se
_chemical_formula_sum   'Li1 Ir2 Se1'
_cell_volume   65.39
_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  0.07  0.08  1.0
  Ir  Ir1  1  0.0  0.03  0.74  1.0
  Ir  Ir2  1  0.0  1.0  0.48  1.0
  Se  Se3  1  0.0  1.0  0.69  1.0

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