data_[Ca4Ce4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3225]
_cell_length_b [3.7382]
_cell_length_c [10.3165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCeRu]
_chemical_formula_sum '[Ca4 Ce4 Ru4]'
_cell_volume [359.5248]
_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
[
  Ca  Ca0  4  0.1363  0.5000  0.3580  1
  Ce  Ce1  4  0.1458  0.5000  0.8918  1
  Ru  Ru2  4  0.1062  0.0000  0.1198  1
]