data_[Sc12Ge4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.8569]
_cell_length_b [12.2065]
_cell_length_c [3.3399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sc3GeC]
_chemical_formula_sum '[Sc12 Ge4 C4]'
_cell_volume [361.0823]
_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  0.2023  0.3702  0.5000  1
  Sc  Sc1  4  0.0000  0.1991  0.0000  1
  Ge  Ge2  2  0.0000  0.0000  0.5000  1
  Ge  Ge3  2  0.0000  0.5000  0.0000  1
  C  C4  4  0.2500  0.2500  0.0000  1
]