data_[Cs1Cr1Cu1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1277]
_cell_length_b [7.1602]
_cell_length_c [8.0144]
_cell_angle_alpha [92.7197]
_cell_angle_beta [99.5578]
_cell_angle_gamma [108.6260]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsCrCuI6]
_chemical_formula_sum '[Cs1 Cr1 Cu1 I6]'
_cell_volume [380.0005]
_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
[
  Cs  Cs0  1  0.8872  0.0774  0.0083  1.0
  Cr  Cr1  1  0.3416  0.6595  0.5157  1.0
  Cu  Cu2  1  0.7386  0.3835  0.4541  1.0
  I  I3  1  0.0760  0.3293  0.6105  1.0
  I  I4  1  0.3147  0.9004  0.7717  1.0
  I  I5  1  0.4191  0.4366  0.2577  1.0
  I  I6  1  0.5716  0.9805  0.3713  1.0
  I  I7  1  0.6523  0.5776  0.7162  1.0
  I  I8  1  0.9990  0.6553  0.2946  1.0
]