data_[K6Ca2P4H2O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9825]
_cell_length_b [5.8123]
_cell_length_c [7.5216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3CaP2HO8]
_chemical_formula_sum '[K6 Ca2 P4 H2 O16]'
_cell_volume [434.9865]
_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
[
  K  K0  4  0.1697  0.5000  0.1905  1
  K  K1  2  0.0000  0.0000  0.5000  1
  Ca  Ca2  2  0.0000  0.0000  0.0000  1
  P  P3  4  0.1598  0.5000  0.7486  1
  H  H4  2  0.0000  0.5000  0.5000  1
  O  O5  8  0.0987  0.2809  0.8283  1
  O  O6  4  0.1208  0.5000  0.5402  1
  O  O7  4  0.1852  0.0000  0.2191  1
]