data_[Ba16P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [14.9549]
_cell_length_b [14.9549]
_cell_length_c [4.4324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba8P]
_chemical_formula_sum '[Ba16 P2]'
_cell_volume [991.3012]
_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  8  0.0000  0.3371  0.0000  1
  Ba  Ba1  8  0.1255  0.1255  0.5000  1
  P  P2  2  0.0000  0.0000  0.0000  1
]