data_[Ca4Ag4Pb4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1188]
_cell_length_b [13.3752]
_cell_length_c [11.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaAgPbI5]
_chemical_formula_sum '[Ca4 Ag4 Pb4 I20]'
_cell_volume [1395.7905]
_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  0.2500  0.2500  0.5000  1.0
  Ag  Ag1  4  0.0000  0.0696  0.7500  1.0
  Pb  Pb2  4  0.0000  0.3847  0.7500  1.0
  I  I3  8  0.0347  0.2070  0.9520  1.0
  I  I4  8  0.2475  0.0587  0.3444  1.0
  I  I5  4  0.0000  0.3587  0.2500  1.0
]