data_InIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   3.76
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   116.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InIrSe2
_chemical_formula_sum   'In1 Ir1 Se2'
_cell_volume   89.67
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.78  0.0  0.43  1.0
  Se  Se2  1  0.27  0.88  0.64  1.0
  Se  Se3  1  0.19  0.88  0.21  1.0

data_InIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.91
_cell_length_c   5.44
_cell_angle_alpha   116.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InIrSe2
_chemical_formula_sum   'In1 Ir1 Se2'
_cell_volume   89.67
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.22  0.57  1.0
  Se  Se2  1  0.12  0.73  0.36  1.0
  Se  Se3  1  0.12  0.81  0.79  1.0

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