data_[Zr16Cr8]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6835]
_cell_length_b [5.6835]
_cell_length_c [18.5565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zr2Cr]
_chemical_formula_sum '[Zr16 Cr8]'
_cell_volume [519.1156]
_cell_formula_units_Z [8]
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  6  0.0000  0.5000  0.0000  1
  Zr  Zr1  6  0.1614  0.3228  0.2500  1
  Zr  Zr2  4  0.3333  0.6667  0.1256  1
  Cr  Cr3  4  0.0000  0.0000  0.0952  1
  Cr  Cr4  4  0.3333  0.6667  0.6564  1
]