data_[Sc4C12O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5764]
_cell_length_b [6.7840]
_cell_length_c [9.2868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sc(CO2)3]
_chemical_formula_sum '[Sc4 C12 O24]'
_cell_volume [657.7756]
_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  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  2  0.5000  0.0000  0.5000  1
  C  C2  4  0.0631  0.5976  0.8446  1
  C  C3  4  0.2864  0.1979  0.0815  1
  C  C4  4  0.3603  0.7138  0.2486  1
  O  O5  4  0.0064  0.6027  0.7160  1
  O  O6  4  0.0647  0.7149  0.9480  1
  O  O7  4  0.1938  0.0864  0.0449  1
  O  O8  4  0.3573  0.2135  0.5075  1
  O  O9  4  0.3672  0.6733  0.8550  1
  O  O10  4  0.4435  0.6522  0.1779  1
]