data_[K4P4H4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7711]
_cell_length_b [7.4889]
_cell_length_c [7.0780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KPHSe3]
_chemical_formula_sum '[K4 P4 H4 Se12]'
_cell_volume [645.9077]
_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  4  0.2031  0.5000  0.2029  1.0
  P  P1  4  0.0293  0.0000  0.1701  1.0
  H  H2  4  0.0000  0.2293  0.5000  1.0
  Se  Se3  8  0.0518  0.2462  0.7623  1.0
  Se  Se4  4  0.2061  0.0000  0.2766  1.0
]