data_Hf2ZrGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   135.32
_cell_angle_beta   135.32
_cell_angle_gamma   65.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrGe
_chemical_formula_sum   'Hf2 Zr1 Ge1'
_cell_volume   82.03
_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  0.1  0.0  0.33  1.0
  Hf  Hf2  1  0.0  0.0  0.66  1.0
  Zr  Zr3  1  0.0  0.1  0.33  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Hf2ZrGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.52
_cell_angle_alpha   112.34
_cell_angle_beta   112.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrGe
_chemical_formula_sum   'Hf2 Zr1 Ge1'
_cell_volume   82.03
_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  0.34  0.0  0.34  1.0
  Hf  Hf1  1  0.67  0.0  0.77  1.0
  Zr  Zr2  1  0.77  0.1  0.77  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Hf Hf Zr Ge
Hf Hf Zr Ge 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o o 