data_[Sr4La4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  La  1.1000  1.9500  1.1720
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.9872]
_cell_length_b [19.3980]
_cell_length_c [8.3653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SrLaI5]
_chemical_formula_sum '[Sr4 La4 I20]'
_cell_volume [1274.8250]
_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
[
  Sr  Sr0  4  0.1997  0.2032  0.7861  1.0
  La  La1  4  0.1424  0.0826  0.2562  1.0
  I  I2  4  0.3600  0.0583  0.6248  1.0
  I  I3  4  0.3986  0.3465  0.9781  1.0
  I  I4  4  0.4527  0.4512  0.3902  1.0
  I  I5  4  0.4642  0.1449  0.1262  1.0
  I  I6  4  0.4922  0.2675  0.5858  1.0
]