data_[Sc24C10N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7370]
_cell_length_b [9.9372]
_cell_length_c [11.2758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc12C5N]
_chemical_formula_sum '[Sc24 C10 N2]'
_cell_volume [633.6403]
_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  8  0.1285  0.1652  0.8893  1
  Sc  Sc1  8  0.2038  0.3336  0.6110  1
  Sc  Sc2  4  0.1330  0.5000  0.8893  1
  Sc  Sc3  4  0.2029  0.0000  0.6110  1
  C  C4  4  0.0000  0.1668  0.5000  1
  C  C5  4  0.0000  0.3333  0.0000  1
  C  C6  2  0.0000  0.5000  0.5000  1
  N  N7  2  0.0000  0.0000  0.0000  1
]