data_Nb2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AsIr
_chemical_formula_sum   'Nb2 As1 Ir1'
_cell_volume   65.05
_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  Nb2  1  0.02  0.0  0.65  1.0
  Nb  Nb3  1  0.02  0.0  0.89  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.77  1.0

data_Nb2AsIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.27
_cell_length_b   4.04
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2AsIr
_chemical_formula_sum   'Nb4 As2 Ir2'
_cell_volume   130.11
_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, -y, z'
  4  '-x, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-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  0.01  0.0  0.65  1.0
  Nb  Nb1  2  0.01  0.0  0.89  1.0
  As  As2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.77  1.0

Nb Nb As Ir
Nb Nb As Ir 0 3 o o o 1 3 o o o 1 2 o o + 