data_[Ca4B10Ru6]
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]
_cell_length_a [10.3794]
_cell_length_b [4.0786]
_cell_length_c [7.9853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2B5Ru3]
_chemical_formula_sum '[Ca4 B10 Ru6]'
_cell_volume [279.9989]
_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  0.1607  0.2354  0.7605  1.0
  B  B1  4  0.0328  0.5048  0.1211  1.0
  B  B2  4  0.1457  0.2267  0.3117  1.0
  B  B3  2  0.0000  0.7365  0.5000  1.0
  Ru  Ru4  4  0.1341  0.7447  0.4031  1.0
  Ru  Ru5  2  0.0000  0.0089  0.0000  1.0
]