data_[Ce2P7Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  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 [9.4767]
_cell_length_b [9.4767]
_cell_length_c [3.9389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ce2P7Ru12]
_chemical_formula_sum '[Ce2 P7 Ru12]'
_cell_volume [306.3503]
_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
[
  Ce  Ce0  1  0.0000  0.0000  0.5000  1
  Ce  Ce1  1  0.6667  0.3333  0.0000  1
  P  P2  3  0.0244  0.2477  0.0000  1
  P  P3  3  0.4450  0.3808  0.5000  1
  P  P4  1  0.3333  0.6667  0.0000  1
  Ru  Ru5  3  0.0620  0.5067  0.0000  1
  Ru  Ru6  3  0.2111  0.7564  0.5000  1
  Ru  Ru7  3  0.2646  0.2384  0.0000  1
  Ru  Ru8  3  0.3864  0.1088  0.5000  1
]