data_[Ca4Ag4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7009]
_cell_length_b [12.1756]
_cell_length_c [7.8218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaAgI3]
_chemical_formula_sum '[Ca4 Ag4 I12]'
_cell_volume [828.6405]
_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  0.0000  0.5000  1.0
  Ag  Ag1  4  0.1778  0.7500  0.0409  1.0
  I  I2  8  0.1818  0.5568  0.8384  1.0
  I  I3  4  0.0184  0.7500  0.3600  1.0
]