data_[Sc2Al3Zn1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2129]
_cell_length_b [4.4238]
_cell_length_c [7.7152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Sc2Al3Zn]
_chemical_formula_sum '[Sc2 Al3 Zn1]'
_cell_volume [109.6588]
_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
[
  Sc  Sc0  1  0.0000  0.0000  0.5012  1.0
  Sc  Sc1  1  0.0000  0.5000  0.9988  1.0
  Al  Al2  1  0.5000  0.0000  0.1721  1.0
  Al  Al3  1  0.5000  0.0000  0.8350  1.0
  Al  Al4  1  0.5000  0.5000  0.6605  1.0
  Zn  Zn5  1  0.5000  0.5000  0.3324  1.0
]