data_[La2P7Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.5150]
_cell_length_b [9.5150]
_cell_length_c [3.9794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [La2P7Ru12]
_chemical_formula_sum '[La2 P7 Ru12]'
_cell_volume [312.0050]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  La  La1  1  0.6667  0.3333  0.0000  1
  P  P2  3  0.0215  0.2470  0.0000  1
  P  P3  3  0.4413  0.3813  0.5000  1
  P  P4  1  0.3333  0.6667  0.0000  1
  Ru  Ru5  3  0.0641  0.5069  0.0000  1
  Ru  Ru6  3  0.2140  0.7544  0.5000  1
  Ru  Ru7  3  0.2685  0.2443  0.0000  1
  Ru  Ru8  3  0.3830  0.1063  0.5000  1
]