data_[Sc12Pa4C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pa  1.5000  1.8000  1.0400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3087]
_cell_length_b [3.3353]
_cell_length_c [11.1528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6105]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3PaC2]
_chemical_formula_sum '[Sc12 Pa4 C8]'
_cell_volume [432.3071]
_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  4  0.0546  0.0000  0.1935  1
  Sc  Sc1  4  0.1927  0.5000  0.0538  1
  Sc  Sc2  4  0.2007  0.0000  0.5617  1
  Pa  Pa3  4  0.0524  0.5000  0.6671  1
  C  C4  4  0.1233  0.0000  0.8675  1
  C  C5  4  0.1234  0.5000  0.3737  1
]