data_NbGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.74
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGe2Ir
_chemical_formula_sum   'Nb1 Ge2 Ir1'
_cell_volume   63.7
_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  0.41  1.0
  Ge  Ge0  1  0.48  0.87  0.67  1.0
  Ge  Ge1  1  0.0  0.0  0.57  1.0
  Ir  Ir2  1  0.48  0.87  0.7  1.0

data_NbGe2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.74
_cell_length_b   2.97
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbGe2Ir
_chemical_formula_sum   'Nb1 Ge2 Ir1'
_cell_volume   63.7
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.41  1.0
  Ge  Ge1  1  0.0  0.0  0.57  1.0
  Ge  Ge2  1  0.87  0.5  0.67  1.0
  Ir  Ir3  1  0.87  0.5  0.7  1.0

Nb Ge Ge Ir
Nb Ge Ge Ir 0 2 o o o 1 3 o o o 