data_[Sc2Al2C2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2632]
_cell_length_b [3.2632]
_cell_length_c [10.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ScAlCO]
_chemical_formula_sum '[Sc2 Al2 C2 O2]'
_cell_volume [94.3982]
_cell_formula_units_Z [2]
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  0.3333  0.6667  0.6959  1.0
  Al  Al1  2  0.0000  0.0000  0.4800  1.0
  C  C2  2  0.3333  0.6667  0.0581  1.0
  O  O3  2  0.0000  0.0000  0.3027  1.0
]