data_[K3Cr1S2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7787]
_cell_length_b [5.7787]
_cell_length_c [7.4840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Cr(SO4)2]
_chemical_formula_sum '[K3 Cr1 S2 O8]'
_cell_volume [216.4326]
_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  2  0.3333  0.6667  0.6791  1
  K  K1  1  0.0000  0.0000  0.0000  1
  Cr  Cr2  1  0.0000  0.0000  0.5000  1
  S  S3  2  0.3333  0.6667  0.2299  1
  O  O4  6  0.1923  0.3845  0.3004  1
  O  O5  2  0.3333  0.6667  0.0332  1
]