data_[Rb4As4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7060]
_cell_length_b [10.0595]
_cell_length_c [10.0728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbAsI3]
_chemical_formula_sum '[Rb4 As4 I12]'
_cell_volume [978.5245]
_cell_formula_units_Z [4]
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  4  0.0597  0.0192  0.7523  1.0
  As  As1  4  0.4838  0.6126  0.0490  1.0
  I  I2  4  0.0995  0.7429  0.5113  1.0
  I  I3  4  0.2519  0.1764  0.4550  1.0
  I  I4  4  0.4810  0.5154  0.2882  1.0
]