data_[Sc2B4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2951]
_cell_length_b [3.0604]
_cell_length_c [9.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc(BRu)2]
_chemical_formula_sum '[Sc2 B4 Ru4]'
_cell_volume [120.3962]
_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
[
  Sc  Sc0  2  0.3146  0.2500  0.7539  1
  B  B1  2  0.2110  0.2500  0.3368  1
  B  B2  2  0.3684  0.7500  0.9792  1
  Ru  Ru3  2  0.1612  0.2500  0.1061  1
  Ru  Ru4  2  0.2487  0.7500  0.4952  1
]