data_[Sc4Be4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1272]
_cell_length_b [4.0370]
_cell_length_c [6.3925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScBeRu]
_chemical_formula_sum '[Sc4 Be4 Ru4]'
_cell_volume [177.8587]
_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
[
  Sc  Sc0  4  0.0575  0.0000  0.3000  1
  Be  Be1  4  0.1720  0.5000  0.1187  1
  Ru  Ru2  4  0.1680  0.5000  0.7556  1
]