data_[K12P4H24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.7518]
_cell_length_b [9.0298]
_cell_length_c [7.2005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K3PH6]
_chemical_formula_sum '[K12 P4 H24]'
_cell_volume [764.1008]
_cell_formula_units_Z [4]
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  8  0.1997  0.1253  0.4221  1.0
  K  K1  4  0.0000  0.4998  0.8261  1.0
  P  P2  4  0.0000  0.1740  0.0783  1.0
  H  H3  8  0.0883  0.1811  0.9414  1.0
  H  H4  8  0.1766  0.4063  0.5877  1.0
  H  H5  4  0.0000  0.1341  0.6085  1.0
  H  H6  4  0.0000  0.2182  0.5995  1.0
]