data_Hf3Mg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51
_cell_length_b   6.35
_cell_length_c   5.96
_cell_angle_alpha   75.13
_cell_angle_beta   54.84
_cell_angle_gamma   50.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg5
_chemical_formula_sum   'Hf3 Mg5'
_cell_volume   175.12
_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  0.12  0.56  0.72  1.0
  Hf  Hf1  1  0.12  0.59  0.72  1.0
  Hf  Hf2  1  0.12  0.08  0.58  1.0
  Mg  Mg3  1  0.67  0.61  0.06  1.0
  Mg  Mg4  1  0.56  0.54  0.52  1.0
  Mg  Mg5  1  0.7  0.08  0.7  1.0
  Mg  Mg6  1  0.54  0.08  0.7  1.0
  Mg  Mg7  1  0.12  0.08  0.9  1.0

data_Hf3Mg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   6.35
_cell_angle_alpha   104.87
_cell_angle_beta   104.87
_cell_angle_gamma   116.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg5
_chemical_formula_sum   'Hf3 Mg5'
_cell_volume   175.12
_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  0.23  0.92  0.81  1.0
  Hf  Hf1  1  0.57  0.41  0.29  1.0
  Hf  Hf2  1  0.61  0.44  0.33  1.0
  Mg  Mg3  1  0.38  0.46  0.9  1.0
  Mg  Mg4  1  0.53  0.92  0.23  1.0
  Mg  Mg5  1  0.65  0.39  0.71  1.0
  Mg  Mg6  1  0.69  0.92  0.39  1.0
  Mg  Mg7  1  0.91  0.92  0.81  1.0

Hf Hf Hf Mg Mg Mg Mg Mg