data_[Ba16Si16P32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5155]
_cell_length_b [10.5157]
_cell_length_c [14.8322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaSiP2]
_chemical_formula_sum '[Ba16 Si16 P32]'
_cell_volume [1614.0611]
_cell_formula_units_Z [16]
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  8  0.0361  0.1868  0.8952  1
  Ba  Ba1  8  0.2145  0.4382  0.6099  1
  Si  Si2  8  0.1032  0.1889  0.1673  1
  Si  Si3  8  0.1443  0.4364  0.3327  1
  P  P4  8  0.0435  0.3135  0.4266  1
  P  P5  8  0.2067  0.0625  0.0764  1
  P  P6  8  0.2438  0.1877  0.7496  1
  P  P7  4  0.0000  0.0568  0.2500  1
  P  P8  4  0.0000  0.4310  0.7500  1
]