data_HfMg2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   144.22
_cell_angle_beta   134.45
_cell_angle_gamma   59.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2Tc
_chemical_formula_sum   'Hf1 Mg2 Tc1'
_cell_volume   74.17
_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  0.9  1.0
  Mg  Mg1  1  0.0  0.18  0.65  1.0
  Mg  Mg2  1  0.73  0.0  0.25  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_HfMg2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.37
_cell_length_c   5.64
_cell_angle_alpha   112.77
_cell_angle_beta   107.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2Tc
_chemical_formula_sum   'Hf1 Mg2 Tc1'
_cell_volume   74.17
_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  0.9  0.9  1.0
  Mg  Mg1  1  0.0  0.25  0.52  1.0
  Mg  Mg2  1  0.82  0.47  0.47  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

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