data_[Sc12Co4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4447]
_cell_length_b [8.5431]
_cell_length_c [5.8775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3Co]
_chemical_formula_sum '[Sc12 Co4]'
_cell_volume [323.6019]
_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  8  0.1784  0.0618  0.3214  1.0
  Sc  Sc1  4  0.0386  0.2500  0.8795  1.0
  Co  Co2  4  0.1049  0.7500  0.5343  1.0
]