data_[Zr16Re4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [6.5872]
_cell_length_b [10.8678]
_cell_length_c [6.2473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Zr4Re]
_chemical_formula_sum '[Zr16 Re4]'
_cell_volume [447.2341]
_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  16  0.1545  0.1303  0.6790  1
  Re  Re1  4  0.0000  0.0000  0.0000  1
]