data_[Zr12Sb4]
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 [Cmcm]
_cell_length_a [6.7213]
_cell_length_b [10.3027]
_cell_length_c [5.1563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr3Sb]
_chemical_formula_sum '[Zr12 Sb4]'
_cell_volume [357.0621]
_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  0.2307  0.3993  0.7500  1.0
  Zr  Zr1  4  0.0000  0.1302  0.7500  1.0
  Sb  Sb2  4  0.0000  0.3338  0.2500  1.0
]