data_Hf3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Si2
_chemical_formula_sum   'Hf3 Si2'
_cell_volume   100.96
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.29  0.32  0.86  1.0
  Hf  Hf2  1  0.0  0.65  0.69  1.0
  Si  Si3  1  0.29  0.32  0.17  1.0
  Si  Si4  1  0.0  0.65  0.37  1.0

data_Hf3Si2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Si2
_chemical_formula_sum   'Hf3 Si2'
_cell_volume   100.96
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.65  0.69  1.0
  Hf  Hf2  1  0.29  0.32  0.86  1.0
  Si  Si3  1  0.0  0.65  0.37  1.0
  Si  Si4  1  0.29  0.32  0.17  1.0

Hf Hf Hf Si Si
Hf Hf Hf Si Si 0 1 o o - 0 3 o o o 1 3 o o + 2 4 o o o 