data_[Sc6Cu2C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3760]
_cell_length_b [4.5061]
_cell_length_c [12.2524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc3CuC4]
_chemical_formula_sum '[Sc6 Cu2 C8]'
_cell_volume [186.3891]
_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  4  0.0000  0.0000  0.1857  1.0
  Sc  Sc1  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu2  2  0.0000  0.5000  0.5000  1.0
  C  C3  8  0.0000  0.1564  0.3693  1.0
]