data_Hf2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeAs
_chemical_formula_sum   'Hf2 Fe1 As1'
_cell_volume   67.82
_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  Hf2  1  0.69  0.69  0.45  1.0
  Hf  Hf3  1  0.69  0.69  0.49  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.97  1.0

data_Hf2FeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2FeAs
_chemical_formula_sum   'Hf4 Fe2 As2'
_cell_volume   135.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.19  0.5  0.45  1.0
  Hf  Hf1  2  0.19  0.5  0.49  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  As  As3  2  0.0  0.0  0.97  1.0

Hf Hf Fe As
Hf Hf Fe As 0 1 o o o 2 3 o o - 