data_[La12Ru4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8296]
_cell_length_b [13.6593]
_cell_length_c [7.9245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3RuI3]
_chemical_formula_sum '[La12 Ru4 I12]'
_cell_volume [1051.7773]
_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
[
  La  La0  8  0.2058  0.3530  0.7114  1
  La  La1  4  0.0847  0.0000  0.8070  1
  Ru  Ru2  4  0.2092  0.0000  0.1357  1
  I  I3  4  0.0000  0.1753  0.5000  1
  I  I4  4  0.0000  0.2499  0.0000  1
  I  I5  4  0.1240  0.5000  0.3536  1
]