data_[Zr1Sc3Sb2]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2373]
_cell_length_b [4.2373]
_cell_length_c [7.8042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [ZrSc3Sb2]
_chemical_formula_sum '[Zr1 Sc3 Sb2]'
_cell_volume [140.1222]
_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  1  0.5000  0.5000  0.0000  1
  Sc  Sc1  2  0.0000  0.5000  0.6581  1
  Sc  Sc2  1  0.0000  0.0000  0.0000  1
  Sb  Sb3  2  0.0000  0.5000  0.2800  1
]