data_[Be3Nb2B1]
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 [Pmm2]
_cell_length_a [3.2537]
_cell_length_b [3.3818]
_cell_length_c [5.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Be3Nb2B]
_chemical_formula_sum '[Be3 Nb2 B1]'
_cell_volume [65.1298]
_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
[
  Be  Be0  1  0.5000  0.0000  0.1750  1.0
  Be  Be1  1  0.5000  0.0000  0.8350  1.0
  Be  Be2  1  0.5000  0.5000  0.6556  1.0
  Nb  Nb3  1  0.0000  0.0000  0.4893  1.0
  Nb  Nb4  1  0.0000  0.5000  0.0121  1.0
  B  B5  1  0.5000  0.5000  0.3330  1.0
]