data_[Be4Nb12P8]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8452]
_cell_length_b [3.5119]
_cell_length_c [9.8676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BeNb3P2]
_chemical_formula_sum '[Be4 Nb12 P8]'
_cell_volume [341.1760]
_cell_formula_units_Z [4]
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  4  0.1298  0.2500  0.8753  1
  Nb  Nb1  4  0.0580  0.2500  0.6235  1
  Nb  Nb2  4  0.1216  0.7500  0.0620  1
  Nb  Nb3  4  0.2066  0.2500  0.2994  1
  P  P4  4  0.0268  0.7500  0.8147  1
  P  P5  4  0.1886  0.7500  0.4925  1
]