data_HfTaGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   136.82
_cell_angle_beta   136.82
_cell_angle_gamma   62.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaGe2
_chemical_formula_sum   'Hf1 Ta1 Ge2'
_cell_volume   70.9
_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  0.57  1.0
  Ta  Ta3  1  0.0  0.97  0.29  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.97  0.0  0.29  1.0

data_HfTaGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.35
_cell_angle_alpha   111.59
_cell_angle_beta   111.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaGe2
_chemical_formula_sum   'Hf1 Ta1 Ge2'
_cell_volume   70.9
_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  0.57  0.57  0.57  1.0
  Ta  Ta1  1  0.32  0.29  0.32  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.29  0.32  0.32  1.0

Hf Ta Ge Ge
Hf Ta Ge Ge 0 3 - o o 0 1 o - o 1 3 - + o 1 2 o + o 2 3 - o o 