data_[K3Cu6P6O21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.4674]
_cell_length_b [5.4674]
_cell_length_c [23.0235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [KCu2P2O7]
_chemical_formula_sum '[K3 Cu6 P6 O21]'
_cell_volume [596.0268]
_cell_formula_units_Z [3]
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
[
  K  K0  3  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  6  0.0000  0.0000  0.2514  1.0
  P  P2  6  0.0000  0.0000  0.0693  1.0
  O  O3  18  0.0319  0.2824  0.9109  1.0
  O  O4  3  0.0000  0.0000  0.0000  1.0
]