data_[Zr8Sc16Ga12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9615]
_cell_length_b [5.7462]
_cell_length_c [14.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Sc4(GaC)3]
_chemical_formula_sum '[Zr8 Sc16 Ga12 C12]'
_cell_volume [828.1744]
_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
[
  Zr  Zr0  8  0.0568  0.4149  0.9153  1
  Sc  Sc1  8  0.1128  0.0805  0.0888  1
  Sc  Sc2  8  0.2192  0.0855  0.4112  1
  Ga  Ga3  8  0.1524  0.4303  0.2499  1
  Ga  Ga4  4  0.0000  0.1085  0.7500  1
  C  C5  8  0.0814  0.2557  0.5000  1
  C  C6  4  0.2500  0.2500  0.0000  1
]