data_[Sc4Sn5Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6327]
_cell_length_b [3.3237]
_cell_length_c [9.4204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sc4Sn5Ru2]
_chemical_formula_sum '[Sc4 Sn5 Ru2]'
_cell_volume [238.7070]
_cell_formula_units_Z [1]
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  0.2002  0.5000  0.8483  1.0
  Sc  Sc1  2  0.2015  0.5000  0.4324  1.0
  Sn  Sn2  2  0.1401  0.0000  0.1389  1.0
  Sn  Sn3  2  0.4550  0.0000  0.6622  1.0
  Sn  Sn4  1  0.5000  0.0000  0.0000  1.0
  Ru  Ru5  2  0.0865  0.0000  0.6432  1.0
]