data_[Zr5Nb1Zn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4014]
_cell_length_b [3.4014]
_cell_length_c [16.6637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr5NbZn4]
_chemical_formula_sum '[Zr5 Nb1 Zn4]'
_cell_volume [192.7952]
_cell_formula_units_Z [1]
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  2  0.5000  0.5000  0.1022  1.0
  Zr  Zr1  2  0.5000  0.5000  0.3027  1.0
  Zr  Zr2  1  0.5000  0.5000  0.5000  1.0
  Nb  Nb3  1  0.0000  0.0000  0.0000  1.0
  Zn  Zn4  2  0.0000  0.0000  0.2033  1.0
  Zn  Zn5  2  0.0000  0.0000  0.4015  1.0
]