data_[Sc16C4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2676]
_cell_length_b [13.4990]
_cell_length_c [5.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc4CSe]
_chemical_formula_sum '[Sc16 C4 Se4]'
_cell_volume [485.8520]
_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  0.1925  0.8092  0.2254  1.0
  Sc  Sc1  8  0.2113  0.0574  0.2088  1.0
  C  C2  4  0.0000  0.0627  0.7500  1.0
  Se  Se3  4  0.0000  0.4206  0.2500  1.0
]