data_[Zr4Sc1Zn5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3057]
_cell_length_b [3.3057]
_cell_length_c [17.1166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr4ScZn5]
_chemical_formula_sum '[Zr4 Sc1 Zn5]'
_cell_volume [187.0427]
_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  0.0000  0.0000  0.2001  1.0
  Zr  Zr1  2  0.0000  0.0000  0.4001  1.0
  Sc  Sc2  1  0.0000  0.0000  0.0000  1.0
  Zn  Zn3  2  0.5000  0.5000  0.0979  1.0
  Zn  Zn4  2  0.5000  0.5000  0.2999  1.0
  Zn  Zn5  1  0.5000  0.5000  0.5000  1.0
]