data_[Ca4B4Ru4]
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/m]
_cell_length_a [10.7271]
_cell_length_b [3.8859]
_cell_length_c [5.8226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaBRu]
_chemical_formula_sum '[Ca4 B4 Ru4]'
_cell_volume [232.2088]
_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  0.1062  0.0000  0.2963  1
  B  B1  4  0.1386  0.5000  0.8725  1
  Ru  Ru2  4  0.1871  0.0000  0.8429  1
]