data_[Zr4Sc4]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.1152]
_cell_length_b [6.5083]
_cell_length_c [5.6237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ZrSc]
_chemical_formula_sum '[Zr4 Sc4]'
_cell_volume [187.2209]
_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  2  0.0000  0.2551  0.5020  1
  Zr  Zr1  1  0.0000  0.5000  0.9939  1
  Zr  Zr2  1  0.5000  0.5000  0.6704  1
  Sc  Sc3  2  0.5000  0.2562  0.1698  1
  Sc  Sc4  1  0.0000  0.0000  0.0021  1
  Sc  Sc5  1  0.5000  0.0000  0.6568  1
]