data_[K1Cu1As1I6]
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
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2471]
_cell_length_b [7.2788]
_cell_length_c [7.7855]
_cell_angle_alpha [93.1446]
_cell_angle_beta [101.1140]
_cell_angle_gamma [111.6009]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCuAsI6]
_chemical_formula_sum '[K1 Cu1 As1 I6]'
_cell_volume [371.1046]
_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  0.9002  0.0387  0.0314  1.0
  Cu  Cu1  1  0.7210  0.3787  0.4443  1.0
  As  As2  1  0.3437  0.6742  0.5267  1.0
  I  I3  1  0.0549  0.3492  0.6455  1.0
  I  I4  1  0.3693  0.9497  0.7868  1.0
  I  I5  1  0.3960  0.4053  0.2348  1.0
  I  I6  1  0.5737  0.9850  0.3389  1.0
  I  I7  1  0.6689  0.5857  0.7220  1.0
  I  I8  1  0.9724  0.6336  0.2694  1.0
]