data_Hf2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeSe
_chemical_formula_sum   'Hf2 Fe1 Se1'
_cell_volume   72.51
_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  0.49  0.0  0.34  1.0
  Hf  Hf2  1  0.0  0.0  0.11  1.0
  Fe  Fe0  1  0.0  0.0  0.95  1.0
  Se  Se3  1  0.49  0.0  0.08  1.0

data_Hf2FeSe
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Hf2FeSe
_chemical_formula_sum   'Hf2 Fe1 Se1'
_cell_volume   72.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.11  1.0
  Hf  Hf1  1  0.5  0.0  0.34  1.0
  Fe  Fe2  1  0.0  0.0  0.95  1.0
  Se  Se3  1  0.5  0.0  0.08  1.0

Hf Hf Fe Se
Hf Hf Fe Se 0 3 o o o 1 2 o o - 1 3 o o o 1 3 - o o 2 3 o o + 