data_Ni2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   6.11
_cell_angle_alpha   111.67
_cell_angle_beta   111.67
_cell_angle_gamma   38.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2IrCl
_chemical_formula_sum   'Ni2 Ir1 Cl1'
_cell_volume   60.42
_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  Ni2  1  0.86  0.0  0.67  1.0
  Ni  Ni3  1  0.57  0.0  0.95  1.0
  Ir  Ir1  1  0.71  0.0  0.81  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ni2IrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.14
_cell_length_c   5.98
_cell_angle_alpha   71.62
_cell_angle_beta   76.73
_cell_angle_gamma   70.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2IrCl
_chemical_formula_sum   'Ni2 Ir1 Cl1'
_cell_volume   60.42
_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  Ni0  1  0.0  0.19  0.67  1.0
  Ni  Ni1  1  0.0  0.62  0.95  1.0
  Ir  Ir2  1  0.0  0.9  0.81  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ni Ni Ir Cl