data_[Zr8Mn16Al12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9527]
_cell_length_b [5.1943]
_cell_length_c [12.9308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Mn4(AlC)3]
_chemical_formula_sum '[Zr8 Mn16 Al12 C12]'
_cell_volume [584.7710]
_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  0.0443  0.4171  0.8840  1
  Mn  Mn1  8  0.1067  0.9094  0.5735  1
  Mn  Mn2  8  0.2299  0.0822  0.4267  1
  Al  Al3  8  0.2459  0.3387  0.2493  1
  Al  Al4  4  0.0000  0.0770  0.2500  1
  C  C5  8  0.0875  0.2368  0.5000  1
  C  C6  4  0.2500  0.2500  0.0000  1
]