data_[K1Cu1S2O8]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1804]
_cell_length_b [4.9703]
_cell_length_c [8.2943]
_cell_angle_alpha [76.3701]
_cell_angle_beta [84.7547]
_cell_angle_gamma [68.8457]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCu(SO4)2]
_chemical_formula_sum '[K1 Cu1 S2 O8]'
_cell_volume [156.1928]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1
  Cu  Cu1  1  0.0000  0.5000  0.5000  1
  S  S2  2  0.4076  0.8437  0.2719  1
  O  O3  2  0.1732  0.7987  0.4184  1
  O  O4  2  0.2461  0.4086  0.6939  1
  O  O5  2  0.2976  0.8152  0.1173  1
  O  O6  2  0.4311  0.1295  0.2694  1
]