data_[Zr12Zn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.3802]
_cell_length_b [8.0330]
_cell_length_c [4.4784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr3Zn]
_chemical_formula_sum '[Zr12 Zn4]'
_cell_volume [337.4485]
_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  0.2269  0.1279  0.7500  1.0
  Zr  Zr1  4  0.0000  0.1608  0.2500  1.0
  Zn  Zn2  4  0.0000  0.4067  0.7500  1.0
]