data_HfZn2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   138.43
_cell_angle_beta   132.66
_cell_angle_gamma   64.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Tc
_chemical_formula_sum   'Hf1 Zn2 Tc1'
_cell_volume   63.35
_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  0.3  1.0
  Zn  Zn2  1  0.81  0.0  0.1  1.0
  Zn  Zn3  1  0.0  0.04  0.19  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0

data_HfZn2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.08
_cell_length_c   5.09
_cell_angle_alpha   113.67
_cell_angle_beta   110.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Tc
_chemical_formula_sum   'Hf1 Zn2 Tc1'
_cell_volume   63.35
_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  0.7  0.7  0.7  1.0
  Zn  Zn1  1  0.7  0.9  0.7  1.0
  Zn  Zn2  1  0.81  0.85  0.85  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

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