data_[Ca4Tb4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0667]
_cell_length_b [10.7826]
_cell_length_c [12.0904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTbI5]
_chemical_formula_sum '[Ca4 Tb4 I20]'
_cell_volume [1397.7499]
_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
[
  Ca  Ca0  4  0.0000  0.4380  0.7500  1
  Tb  Tb1  4  0.2500  0.2500  0.5000  1
  I  I2  8  0.1044  0.2330  0.6463  1
  I  I3  8  0.2383  0.4708  0.9997  1
  I  I4  4  0.0000  0.2623  0.2500  1
]