data_[Sc1Ti1C1Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  C  2.5500  0.7000  0.3000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3067]
_cell_length_b [3.3067]
_cell_length_c [9.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ScTiCCl2]
_chemical_formula_sum '[Sc1 Ti1 C1 Cl2]'
_cell_volume [87.6036]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.6287  1
  Ti  Ti1  1  0.6667  0.3333  0.3734  1
  C  C2  1  0.0000  0.0000  0.4888  1
  Cl  Cl3  1  0.3333  0.6667  0.1953  1
  Cl  Cl4  1  0.6667  0.3333  0.8139  1
]