data_[Ba16Cu8P24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.9742]
_cell_length_b [9.4122]
_cell_length_c [14.6946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2CuP3]
_chemical_formula_sum '[Ba16 Cu8 P24]'
_cell_volume [1241.2085]
_cell_formula_units_Z [8]
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  0.2113  0.0000  0.0000  1
  Ba  Ba1  8  0.2500  0.2500  0.2500  1
  Cu  Cu2  8  0.0000  0.0000  0.3388  1
  P  P3  16  0.0000  0.1981  0.4267  1
  P  P4  8  0.0000  0.0000  0.1873  1
]