data_HfMgFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   18.66
_cell_angle_beta   18.66
_cell_angle_gamma   18.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgFe2
_chemical_formula_sum   'Hf1 Mg1 Fe2'
_cell_volume   66.21
_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  0.0  0.0  0.6  1.0
  Mg  Mg3  1  0.0  0.0  0.74  1.0
  Fe  Fe0  1  0.0  0.0  0.4  1.0
  Fe  Fe1  1  0.0  0.0  0.9  1.0

data_HfMgFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   100.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMgFe2
_chemical_formula_sum   'Hf2 Mg2 Fe4'
_cell_volume   132.41
_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  0.0  0.0  0.4  1.0
  Mg  Mg1  2  0.0  0.0  0.26  1.0
  Fe  Fe2  2  0.0  0.0  0.1  1.0
  Fe  Fe3  2  0.0  0.0  0.6  1.0

Hf Mg Fe Fe
Hf Mg Fe Fe 0 1 o o o 0 2 o o o 1 3 o o o 