data_[Rb1Sc1Cu1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  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 [7.2707]
_cell_length_b [7.3762]
_cell_length_c [8.0000]
_cell_angle_alpha [93.3740]
_cell_angle_beta [96.7673]
_cell_angle_gamma [111.8617]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbScCuI6]
_chemical_formula_sum '[Rb1 Sc1 Cu1 I6]'
_cell_volume [392.9516]
_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
[
  Rb  Rb0  1  0.9309  0.0300  0.0076  1.0
  Sc  Sc1  1  0.3362  0.6796  0.5191  1.0
  Cu  Cu2  1  0.7168  0.3749  0.4567  1.0
  I  I3  1  0.0351  0.3507  0.6485  1.0
  I  I4  1  0.3578  0.9532  0.7819  1.0
  I  I5  1  0.4094  0.4158  0.2610  1.0
  I  I6  1  0.5872  0.9908  0.3368  1.0
  I  I7  1  0.6362  0.5743  0.7143  1.0
  I  I8  1  0.9902  0.6305  0.2742  1.0
]