data_HfMn2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.15
_cell_angle_alpha   111.78
_cell_angle_beta   111.78
_cell_angle_gamma   40.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Ge
_chemical_formula_sum   'Hf1 Mn2 Ge1'
_cell_volume   60.18
_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  0.5  0.0  0.89  1.0
  Mn  Mn2  1  0.13  0.0  0.02  1.0
  Mn  Mn3  1  0.08  0.0  0.77  1.0
  Ge  Ge0  1  0.84  0.0  0.03  1.0

data_HfMn2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.15
_cell_length_c   4.91
_cell_angle_alpha   111.78
_cell_angle_beta   110.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Ge
_chemical_formula_sum   'Hf1 Mn2 Ge1'
_cell_volume   60.18
_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  0.89  0.5  1.0
  Mn  Mn1  1  0.0  0.02  0.13  1.0
  Mn  Mn2  1  0.0  0.77  0.08  1.0
  Ge  Ge3  1  0.0  0.03  0.84  1.0

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