data_[Be2Nb4B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7940]
_cell_length_b [3.2872]
_cell_length_c [6.7082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BeNb2B]
_chemical_formula_sum '[Be2 Nb4 B2]'
_cell_volume [98.9738]
_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
[
  Be  Be0  2  0.3731  0.2500  0.7206  1.0
  Nb  Nb1  2  0.2033  0.7500  0.9317  1.0
  Nb  Nb2  2  0.2130  0.7500  0.4219  1.0
  B  B3  2  0.3724  0.2500  0.2165  1.0
]