data_[Rb1Cu1As1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  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 [7.2851]
_cell_length_b [7.2845]
_cell_length_c [7.8751]
_cell_angle_alpha [95.5811]
_cell_angle_beta [100.1447]
_cell_angle_gamma [109.1845]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbCuAsI6]
_chemical_formula_sum '[Rb1 Cu1 As1 I6]'
_cell_volume [383.0911]
_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  0.8990  0.0629  0.0341  1.0
  Cu  Cu1  1  0.7311  0.3828  0.4375  1.0
  As  As2  1  0.3420  0.6684  0.5300  1.0
  I  I3  1  0.0592  0.3373  0.6210  1.0
  I  I4  1  0.3424  0.9331  0.7973  1.0
  I  I5  1  0.4164  0.4150  0.2277  1.0
  I  I6  1  0.5675  0.9857  0.3566  1.0
  I  I7  1  0.6639  0.5811  0.7229  1.0
  I  I8  1  0.9788  0.6340  0.2728  1.0
]