data_NiIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   120.86
_cell_angle_beta   120.86
_cell_angle_gamma   88.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIrCl2
_chemical_formula_sum   'Ni1 Ir1 Cl2'
_cell_volume   59.31
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.15  1.0
  Cl  Cl0  1  0.17  0.0  0.57  1.0
  Cl  Cl1  1  0.0  0.17  0.57  1.0

data_NiIrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   134.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiIrCl2
_chemical_formula_sum   'Ni2 Ir2 Cl4'
_cell_volume   118.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.35  0.5  0.85  1.0
  Cl  Cl2  4  0.01  0.42  0.6  1.0

Ni Ir Cl Cl