data_NbAg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAg2Ir
_chemical_formula_sum   'Nb1 Ag2 Ir1'
_cell_volume   68.91
_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  0.88  1.0
  Ag  Ag0  1  0.46  0.46  0.1  1.0
  Ag  Ag1  1  0.0  0.0  0.09  1.0
  Ir  Ir2  1  0.46  0.46  0.18  1.0

data_NbAg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAg2Ir
_chemical_formula_sum   'Nb2 Ag4 Ir2'
_cell_volume   137.83
_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  0.0  0.0  0.88  1.0
  Ag  Ag1  2  0.0  0.0  0.09  1.0
  Ag  Ag2  2  0.46  0.0  0.1  1.0
  Ir  Ir3  2  0.46  0.0  0.18  1.0

Nb Ag Ag Ir
Nb Ag Ag Ir 0 2 o o + 1 3 o o o 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 2 3 - o o 2 3 o - o 2 3 o o o 