data_Nb2GeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   140.05
_cell_angle_beta   131.36
_cell_angle_gamma   64.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GeIr
_chemical_formula_sum   'Nb2 Ge1 Ir1'
_cell_volume   64.56
_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  0.0  0.12  0.16  1.0
  Nb  Nb3  1  0.76  0.0  0.18  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.34  1.0

data_Nb2GeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.23
_cell_length_c   5.14
_cell_angle_alpha   114.32
_cell_angle_beta   109.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GeIr
_chemical_formula_sum   'Nb2 Ge1 Ir1'
_cell_volume   64.56
_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  0.57  0.82  0.57  1.0
  Nb  Nb1  1  0.84  0.96  0.96  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.66  0.66  0.66  1.0

Nb Nb Ge Ir