data_HfFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.02
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   102.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2As
_chemical_formula_sum   'Hf1 Fe2 As1'
_cell_volume   60.74
_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  Hf3  1  0.03  0.01  0.54  1.0
  Fe  Fe1  1  0.34  0.01  0.16  1.0
  Fe  Fe2  1  0.32  0.0  0.88  1.0
  As  As0  1  0.47  0.0  0.53  1.0

data_HfFe2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.19
_cell_length_b   4.02
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   102.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfFe2As
_chemical_formula_sum   'Hf1 Fe2 As1'
_cell_volume   60.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.03  0.0  0.54  1.0
  Fe  Fe1  1  0.32  0.0  0.88  1.0
  Fe  Fe2  1  0.34  0.0  0.16  1.0
  As  As3  1  0.47  0.0  0.53  1.0

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