data_[Zr16Cr8Ni12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4621]
_cell_length_b [5.4832]
_cell_length_c [12.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4Cr2(NiC)3]
_chemical_formula_sum '[Zr16 Cr8 Ni12 C12]'
_cell_volume [648.6144]
_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  0.1213  0.0742  0.6119  1
  Zr  Zr1  8  0.2081  0.0871  0.8882  1
  Cr  Cr2  8  0.0648  0.4105  0.4297  1
  Ni  Ni3  8  0.1268  0.4535  0.7490  1
  Ni  Ni4  4  0.0000  0.1692  0.2500  1
  C  C5  8  0.0781  0.2656  0.9998  1
  C  C6  4  0.2500  0.2500  0.5000  1
]