data_NiIrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIrCl
_chemical_formula_sum   'Ni1 Ir1 Cl1'
_cell_volume   43.16
_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  0.0  0.67  0.07  1.0
  Ir  Ir1  1  0.45  0.84  0.15  1.0
  Cl  Cl0  1  0.0  0.0  0.63  1.0

data_NiIrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIrCl
_chemical_formula_sum   'Ni1 Ir1 Cl1'
_cell_volume   43.16
_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  0.67  0.07  1.0
  Ir  Ir1  1  0.45  0.84  0.15  1.0
  Cl  Cl2  1  0.0  0.0  0.63  1.0

Ni Ir Cl
Ni Ir Cl 0 1 o o o 0 2 o o - 0 2 o + o 0 2 o + - 1 2 + + o 1 2 + + - 1 2 o + o 1 2 o + - 2 2 + + o 2 2 o + o 2 2 + o o 