data_NiIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   2.8
_cell_angle_alpha   105.37
_cell_angle_beta   105.37
_cell_angle_gamma   117.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIr2Cl
_chemical_formula_sum   'Ni1 Ir2 Cl1'
_cell_volume   57.94
_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  0.7  0.0  0.0  1.0
  Ir  Ir1  1  0.64  0.23  0.2  1.0
  Ir  Ir2  1  0.64  0.77  0.2  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NiIr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.65
_cell_length_c   5.21
_cell_angle_alpha   116.35
_cell_angle_beta   105.37
_cell_angle_gamma   90.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIr2Cl
_chemical_formula_sum   'Ni1 Ir2 Cl1'
_cell_volume   57.94
_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  0.0  0.7  1.0
  Ir  Ir1  1  0.43  0.23  0.86  1.0
  Ir  Ir2  1  0.98  0.77  0.41  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ni Ir Ir Cl
Ni Ir Ir Cl 0 1 o o o 0 2 o - o 0 3 + o o 