data_HfMnZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   138.51
_cell_angle_beta   133.24
_cell_angle_gamma   64.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnZn2
_chemical_formula_sum   'Hf1 Mn1 Zn2'
_cell_volume   59.88
_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  0.0  0.24  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.77  0.0  0.05  1.0
  Zn  Zn3  1  0.0  0.99  0.19  1.0

data_HfMnZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.98
_cell_length_c   5.01
_cell_angle_alpha   113.38
_cell_angle_beta   110.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnZn2
_chemical_formula_sum   'Hf1 Mn1 Zn2'
_cell_volume   59.88
_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  0.24  0.24  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.05  0.28  1.0
  Zn  Zn3  1  0.01  0.2  0.2  1.0

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