data_In2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2IrSe
_chemical_formula_sum   'In2 Ir1 Se1'
_cell_volume   80.77
_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
  In  In0  1  0.22  0.0  0.25  1.0
  In  In1  1  0.22  0.0  0.74  1.0
  Ir  Ir2  1  0.0  0.0  1.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_In2IrSe
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.18
_cell_length_b   7.99
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   In2IrSe
_chemical_formula_sum   'In2 Ir1 Se1'
_cell_volume   80.8
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  In  In0  2  0.0  0.24  0.22  1.0
  Ir  Ir1  1  0.0  0.5  0.0  1.0
  Se  Se2  1  0.0  0.5  0.0  1.0

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