data_[La3Cu3Ru6]
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
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3167]
_cell_length_b [4.3167]
_cell_length_c [15.1869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaCuRu2]
_chemical_formula_sum '[La3 Cu3 Ru6]'
_cell_volume [245.0799]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2522  1.0
  Cu  Cu1  3  0.0000  0.0000  0.4520  1.0
  Ru  Ru2  3  0.0000  0.0000  0.0602  1.0
  Ru  Ru3  3  0.0000  0.0000  0.7357  1.0
]