data_[Ca4B8Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.9010]
_cell_length_b [9.8796]
_cell_length_c [5.7224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(BRu)2]
_chemical_formula_sum '[Ca4 B8 Ru8]'
_cell_volume [286.3013]
_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  0.0000  0.3963  0.7500  1.0
  B  B1  4  0.0000  0.0142  0.7500  1.0
  B  B2  4  0.0000  0.3172  0.2500  1.0
  Ru  Ru3  8  0.1080  0.1407  0.5290  1.0
]