data_[Zr8Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.3673]
_cell_length_b [14.0935]
_cell_length_c [3.7845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr2Si]
_chemical_formula_sum '[Zr8 Si4]'
_cell_volume [232.9394]
_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  4  0.0000  0.3228  0.5000  1
  Zr  Zr1  2  0.0000  0.0000  0.5000  1
  Zr  Zr2  2  0.0000  0.5000  0.0000  1
  Si  Si3  4  0.0000  0.1496  0.0000  1
]