data_Hf2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.52
_cell_angle_alpha   98.85
_cell_angle_beta   98.85
_cell_angle_gamma   33.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgZr
_chemical_formula_sum   'Hf2 Mg1 Zr1'
_cell_volume   90.11
_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  0.63  0.0  0.43  1.0
  Hf  Hf1  1  0.95  0.0  0.15  1.0
  Mg  Mg2  1  0.83  0.0  0.73  1.0
  Zr  Zr3  1  0.72  0.0  0.32  1.0

data_Hf2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.5
_cell_length_c   5.52
_cell_angle_alpha   98.85
_cell_angle_beta   90.0
_cell_angle_gamma   106.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgZr
_chemical_formula_sum   'Hf2 Mg1 Zr1'
_cell_volume   90.11
_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  0.0  0.05  0.85  1.0
  Hf  Hf1  1  0.0  0.37  0.57  1.0
  Mg  Mg2  1  0.0  0.17  0.27  1.0
  Zr  Zr3  1  0.0  0.28  0.68  1.0

Hf Hf Mg Zr