data_[Hf3Zr1Sb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0956]
_cell_length_b [4.0956]
_cell_length_c [13.5498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Hf3ZrSb4]
_chemical_formula_sum '[Hf3 Zr1 Sb4]'
_cell_volume [196.8355]
_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
[
  Hf  Hf0  1  0.0000  0.0000  0.6178  1
  Hf  Hf1  1  0.6667  0.3333  0.1199  1
  Hf  Hf2  1  0.6667  0.3333  0.3806  1
  Zr  Zr3  1  0.0000  0.0000  0.8816  1
  Sb  Sb4  1  0.0000  0.0000  0.2506  1
  Sb  Sb5  1  0.3333  0.6667  0.0026  1
  Sb  Sb6  1  0.3333  0.6667  0.4993  1
  Sb  Sb7  1  0.6667  0.3333  0.7477  1
]