data_[K1Sc1Cu1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2834]
_cell_length_b [7.3393]
_cell_length_c [7.7635]
_cell_angle_alpha [93.8941]
_cell_angle_beta [94.1541]
_cell_angle_gamma [113.0792]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KScCuI6]
_chemical_formula_sum '[K1 Sc1 Cu1 I6]'
_cell_volume [378.6763]
_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  0.9560  0.0172  0.0085  1.0
  Sc  Sc1  1  0.3295  0.6797  0.5159  1.0
  Cu  Cu2  1  0.7093  0.3713  0.4611  1.0
  I  I3  1  0.0189  0.3559  0.6649  1.0
  I  I4  1  0.3516  0.9658  0.7780  1.0
  I  I5  1  0.4060  0.4021  0.2623  1.0
  I  I6  1  0.6031  0.9912  0.3261  1.0
  I  I7  1  0.6281  0.5871  0.7174  1.0
  I  I8  1  0.9973  0.6295  0.2659  1.0
]