data_[Nb8Ge2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ge  2.0100  1.2500  0.7700
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6815]
_cell_length_b [5.8966]
_cell_length_c [6.1125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb4GeB]
_chemical_formula_sum '[Nb8 Ge2 B2]'
_cell_volume [203.2891]
_cell_formula_units_Z [2]
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  4  0.1481  0.6271  0.8880  1
  Nb  Nb1  4  0.3928  0.1631  0.8167  1
  Ge  Ge2  2  0.0000  0.0000  0.0000  1
  B  B3  2  0.5000  0.0000  0.5000  1
]