data_Hf2ZnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   137.99
_cell_angle_beta   137.99
_cell_angle_gamma   60.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnAs
_chemical_formula_sum   'Hf2 Zn1 As1'
_cell_volume   74.04
_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  0.0  0.0  0.75  1.0
  Hf  Hf2  1  0.0  0.97  0.37  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.97  0.0  0.37  1.0

data_Hf2ZnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.51
_cell_angle_alpha   111.01
_cell_angle_beta   111.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnAs
_chemical_formula_sum   'Hf2 Zn1 As1'
_cell_volume   74.04
_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  0.25  0.0  0.25  1.0
  Hf  Hf1  1  0.6  0.97  0.6  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.63  0.0  0.6  1.0

Hf Hf Zn As
Hf Hf Zn As 0 2 o o + 1 3 - + o 