data_[Sc16As4C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2474]
_cell_length_b [6.7925]
_cell_length_c [5.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8As2C3]
_chemical_formula_sum '[Sc16 As4 C6]'
_cell_volume [504.6261]
_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  0.0992  0.2363  0.3926  1.0
  Sc  Sc1  4  0.0927  0.5000  0.9000  1.0
  Sc  Sc2  4  0.0932  0.0000  0.9008  1.0
  As  As3  4  0.2435  0.5000  0.6770  1.0
  C  C4  4  0.0000  0.2550  0.0000  1.0
  C  C5  2  0.0000  0.0000  0.5000  1.0
]