data_[Ca8Y8Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.7338]
_cell_length_b [13.4609]
_cell_length_c [7.2609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CaYRu]
_chemical_formula_sum '[Ca8 Y8 Ru8]'
_cell_volume [658.1535]
_cell_formula_units_Z [8]
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  8  0.0000  0.2008  0.3910  1
  Y  Y1  8  0.2500  0.0302  0.7500  1
  Ru  Ru2  8  0.0000  0.0994  0.0376  1
]