data_NbGeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   5.35
_cell_angle_alpha   99.71
_cell_angle_beta   99.71
_cell_angle_gamma   59.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGeB2
_chemical_formula_sum   'Nb1 Ge1 B2'
_cell_volume   50.25
_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  0.37  0.0  0.63  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.2  0.0  0.31  1.0
  B  B1  1  0.53  0.0  0.95  1.0

data_NbGeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.33
_cell_length_c   5.35
_cell_angle_alpha   99.71
_cell_angle_beta   90.0
_cell_angle_gamma   119.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGeB2
_chemical_formula_sum   'Nb1 Ge1 B2'
_cell_volume   50.25
_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  0.63  0.37  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.47  0.05  1.0
  B  B3  1  0.0  0.8  0.69  1.0

Nb Ge B B