data_[Ba2Be16P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.4599]
_cell_length_b [10.4599]
_cell_length_c [3.6895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba(Be2P)4]
_chemical_formula_sum '[Ba2 Be16 P8]'
_cell_volume [403.6623]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1
  Be  Be1  8  0.0409  0.5868  0.5000  1
  Be  Be2  8  0.1789  0.7000  0.0000  1
  P  P3  8  0.1078  0.7744  0.5000  1
]