data_[B12Mo2Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.8439]
_cell_length_b [7.0194]
_cell_length_c [8.6409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [B6MoRu2]
_chemical_formula_sum '[B12 Mo2 Ru4]'
_cell_volume [172.4944]
_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
[
  B  B0  8  0.0000  0.2528  0.3171  1
  B  B1  4  0.0000  0.1589  0.5000  1
  Mo  Mo2  2  0.0000  0.5000  0.5000  1
  Ru  Ru3  4  0.0000  0.5000  0.1696  1
]