data_[Sr4B2Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9645]
_cell_length_b [5.6459]
_cell_length_c [6.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2BRu6]
_chemical_formula_sum '[Sr4 B2 Ru12]'
_cell_volume [327.3971]
_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
[
  Sr  Sr0  4  0.2202  0.0000  0.6327  1
  B  B1  2  0.0000  0.5000  0.5000  1
  Ru  Ru2  8  0.0296  0.2241  0.8501  1
  Ru  Ru3  4  0.2144  0.5000  0.8235  1
]