data_Hf2TcB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TcB
_chemical_formula_sum   'Hf2 Tc1 B1'
_cell_volume   63.55
_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  0.55  0.55  0.29  1.0
  Hf  Hf2  1  0.0  0.0  0.89  1.0
  Tc  Tc3  1  0.55  0.55  0.78  1.0
  B  B0  1  0.0  0.0  0.53  1.0

data_Hf2TcB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TcB
_chemical_formula_sum   'Hf4 Tc2 B2'
_cell_volume   127.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.89  1.0
  Hf  Hf1  2  0.05  0.5  0.29  1.0
  Tc  Tc2  2  0.05  0.5  0.78  1.0
  B  B3  2  0.0  0.0  0.53  1.0

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