data_Hf2CuSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuSb3
_chemical_formula_sum   'Hf2 Cu1 Sb3'
_cell_volume   131.44
_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  Hf1  1  0.96  0.0  0.25  1.0
  Hf  Hf2  1  0.0  0.96  0.33  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.96  0.96  0.0  1.0
  Sb  Sb4  1  0.0  0.96  0.25  1.0
  Sb  Sb5  1  0.96  0.0  0.34  1.0

data_Hf2CuSb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuSb3
_chemical_formula_sum   'Hf2 Cu1 Sb3'
_cell_volume   131.44
_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  0.0  0.96  0.33  1.0
  Hf  Hf1  1  0.96  0.0  0.25  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.96  0.25  1.0
  Sb  Sb4  1  0.96  0.0  0.34  1.0
  Sb  Sb5  1  0.96  0.96  0.0  1.0

Hf Hf Cu Sb Sb Sb
Hf Hf Cu Sb Sb Sb 0 4 + - o 1 5 - + o 2 3 - - o 