data_[La12Ru4Au4]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.2617]
_cell_length_b [4.1452]
_cell_length_c [8.5515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [La3RuAu]
_chemical_formula_sum '[La12 Ru4 Au4]'
_cell_volume [604.7105]
_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  2  0.0020  0.5000  0.5454  1.0
  La  La1  2  0.1359  0.0000  0.3020  1.0
  La  La2  2  0.1540  0.5000  0.9145  1.0
  La  La3  2  0.3093  0.0000  0.7506  1.0
  La  La4  2  0.3131  0.5000  0.2822  1.0
  La  La5  2  0.4536  0.0000  0.0846  1.0
  Ru  Ru6  2  0.2544  0.0000  0.0529  1.0
  Ru  Ru7  2  0.4791  0.5000  0.3161  1.0
  Au  Au8  2  0.1947  0.5000  0.5677  1.0
  Au  Au9  2  0.4688  0.5000  0.8100  1.0
]