data_LiIrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   142.34
_cell_angle_beta   140.45
_cell_angle_gamma   55.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIrSe
_chemical_formula_sum   'Li1 Ir1 Se1'
_cell_volume   51.36
_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  Li1  1  0.0  0.0  0.03  1.0
  Ir  Ir0  1  0.0  0.0  0.34  1.0
  Se  Se2  1  0.0  0.0  0.65  1.0

data_LiIrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.45
_cell_length_c   5.1
_cell_angle_alpha   109.77
_cell_angle_beta   108.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIrSe
_chemical_formula_sum   'Li1 Ir1 Se1'
_cell_volume   51.36
_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  0.97  0.97  0.97  1.0
  Ir  Ir1  1  0.66  0.66  0.66  1.0
  Se  Se2  1  0.35  0.35  0.35  1.0

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