data_[Sc4Ti12Co8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7154]
_cell_length_b [4.3606]
_cell_length_c [6.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTi3Co2]
_chemical_formula_sum '[Sc4 Ti12 Co8]'
_cell_volume [376.0230]
_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  0.1347  0.0000  0.2056  1.0
  Ti  Ti1  4  0.0625  0.0000  0.7184  1.0
  Ti  Ti2  4  0.1081  0.5000  0.5032  1.0
  Ti  Ti3  4  0.1973  0.5000  0.9821  1.0
  Co  Co4  4  0.0145  0.5000  0.8509  1.0
  Co  Co5  4  0.2186  0.0000  0.6286  1.0
]