data_NbIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr2Cl
_chemical_formula_sum   'Nb1 Ir2 Cl1'
_cell_volume   70.81
_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  0.45  0.0  0.05  1.0
  Ir  Ir1  1  0.45  0.0  0.65  1.0
  Ir  Ir2  1  0.0  0.0  0.37  1.0
  Cl  Cl0  1  0.0  0.0  0.03  1.0

data_NbIr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.84
_cell_length_b   4.98
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbIr2Cl
_chemical_formula_sum   'Nb2 Ir4 Cl2'
_cell_volume   141.65
_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
  Nb  Nb0  2  0.45  0.0  0.05  1.0
  Ir  Ir1  2  0.0  0.0  0.37  1.0
  Ir  Ir2  2  0.45  0.0  0.65  1.0
  Cl  Cl3  2  0.0  0.0  0.03  1.0

Nb Ir Ir Cl