data_Ir2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.29
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   101.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2SeCl
_chemical_formula_sum   'Ir2 Se1 Cl1'
_cell_volume   66.08
_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
  Ir  Ir1  1  0.72  0.15  0.26  1.0
  Ir  Ir2  1  0.11  0.15  0.08  1.0
  Se  Se3  1  0.92  0.0  0.67  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ir2SeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.29
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   101.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2SeCl
_chemical_formula_sum   'Ir2 Se1 Cl1'
_cell_volume   66.08
_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
  Ir  Ir0  1  0.11  0.15  0.08  1.0
  Ir  Ir1  1  0.72  0.15  0.26  1.0
  Se  Se2  1  0.92  0.0  0.67  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ir Ir Se Cl
Ir Ir Se Cl 0 1 o o o 0 1 + o o 0 3 + o o 1 3 o o o 2 3 + o + 