data_[La12Cu2Ru4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  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 [7.3525]
_cell_length_b [12.7367]
_cell_length_c [8.6466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6CuRu2I3]
_chemical_formula_sum '[La12 Cu2 Ru4 I6]'
_cell_volume [776.5858]
_cell_formula_units_Z [2]
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  0.2371  0.1748  0.1867  1.0
  La  La1  4  0.2124  0.5000  0.1862  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  Ru  Ru3  4  0.0000  0.3333  0.0000  1.0
  I  I4  4  0.0000  0.1656  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]