data_Nb2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.41
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   110.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GeB
_chemical_formula_sum   'Nb2 Ge1 B1'
_cell_volume   56.38
_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  0.21  0.0  0.26  1.0
  Nb  Nb3  1  0.22  0.71  0.09  1.0
  Ge  Ge1  1  0.97  0.71  0.11  1.0
  B  B0  1  0.03  0.0  0.56  1.0

data_Nb2GeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.53
_cell_length_c   4.99
_cell_angle_alpha   110.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GeB
_chemical_formula_sum   'Nb2 Ge1 B1'
_cell_volume   56.38
_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  0.79  0.74  1.0
  Nb  Nb1  1  0.29  0.78  0.91  1.0
  Ge  Ge2  1  0.29  0.03  0.89  1.0
  B  B3  1  0.0  0.97  0.44  1.0

Nb Nb Ge B