data_NbGeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   2.81
_cell_angle_alpha   104.45
_cell_angle_beta   104.45
_cell_angle_gamma   118.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGeIr2
_chemical_formula_sum   'Nb1 Ge1 Ir2'
_cell_volume   62.82
_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  0.76  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.69  0.33  0.22  1.0
  Ir  Ir2  1  0.69  0.67  0.22  1.0

data_NbGeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.81
_cell_length_c   5.41
_cell_angle_alpha   116.0
_cell_angle_beta   104.45
_cell_angle_gamma   91.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGeIr2
_chemical_formula_sum   'Nb1 Ge1 Ir2'
_cell_volume   62.82
_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  0.76  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.55  0.33  0.02  1.0
  Ir  Ir3  1  0.9  0.67  0.36  1.0

Nb Ge Ir Ir