data_[Ca16Ag4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7478]
_cell_length_b [13.9607]
_cell_length_c [6.5799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca8Ag2Ru]
_chemical_formula_sum '[Ca16 Ag4 Ru2]'
_cell_volume [717.3083]
_cell_formula_units_Z [2]
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  0.2229  0.1229  0.5859  1
  Ca  Ca1  4  0.2804  0.3734  0.3302  1
  Ca  Ca2  4  0.4854  0.3160  0.9706  1
  Ca  Ca3  2  0.1677  0.5000  0.7997  1
  Ca  Ca4  2  0.3311  0.0000  0.1761  1
  Ag  Ag5  4  0.0295  0.3096  0.5215  1
  Ru  Ru6  2  0.4987  0.5000  0.2073  1
]