data_[Rb4Ca6I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9297]
_cell_length_b [9.3555]
_cell_length_c [8.0848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Ca3I8]
_chemical_formula_sum '[Rb4 Ca6 I16]'
_cell_volume [1291.9872]
_cell_formula_units_Z [2]
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  0.2360  0.5000  0.6654  1.0
  Ca  Ca1  4  0.0000  0.2577  0.0000  1.0
  Ca  Ca2  2  0.0000  0.0000  0.5000  1.0
  I  I3  8  0.1034  0.2322  0.3927  1.0
  I  I4  4  0.1012  0.0000  0.9009  1.0
  I  I5  4  0.1105  0.5000  0.9483  1.0
]