data_NbIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   3.05
_cell_angle_alpha   104.94
_cell_angle_beta   104.94
_cell_angle_gamma   112.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIrCl2
_chemical_formula_sum   'Nb1 Ir1 Cl2'
_cell_volume   66.73
_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
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.88  0.0  0.0  1.0
  Cl  Cl0  1  0.44  0.14  0.0  1.0
  Cl  Cl1  1  0.44  0.86  0.0  1.0

data_NbIrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.12
_cell_length_c   5.16
_cell_angle_alpha   118.22
_cell_angle_beta   104.94
_cell_angle_gamma   94.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIrCl2
_chemical_formula_sum   'Nb1 Ir1 Cl2'
_cell_volume   66.73
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  -0.0  0.0  0.88  1.0
  Cl  Cl2  1  0.14  0.14  0.58  1.0
  Cl  Cl3  1  0.86  0.86  0.3  1.0

Nb Ir Cl Cl
Nb Ir Cl Cl 0 1 - o o 2 3 o - o 