data_[Zr4Sb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7364]
_cell_length_b [3.1370]
_cell_length_c [8.5407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrSb2]
_chemical_formula_sum '[Zr4 Sb8]'
_cell_volume [331.4666]
_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  0.1263  0.5000  0.5036  1
  Sb  Sb1  4  0.0276  0.0000  0.7692  1
  Sb  Sb2  4  0.2296  0.5000  0.2185  1
]