data_Tc2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09
_cell_length_b   9.09
_cell_length_c   9.09
_cell_angle_alpha   163.68
_cell_angle_beta   155.17
_cell_angle_gamma   29.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2Ni
_chemical_formula_sum   'Tc4 Ni2'
_cell_volume   88.71
_cell_formula_units_Z   2
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
  Tc  Tc2  1  0.0  0.98  0.71  1.0
  Tc  Tc3  1  0.29  0.98  0.08  1.0
  Tc  Tc4  1  0.0  0.98  0.27  1.0
  Tc  Tc5  1  0.29  0.98  0.52  1.0
  Ni  Ni0  1  0.0  0.98  0.95  1.0
  Ni  Ni1  1  0.29  0.98  0.84  1.0

data_Tc2Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.58
_cell_length_b   3.91
_cell_length_c   9.09
_cell_angle_alpha   102.41
_cell_angle_beta   98.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tc2Ni
_chemical_formula_sum   'Tc4 Ni2'
_cell_volume   88.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Tc  Tc0  2  0.0  0.12  0.98  1.0
  Tc  Tc1  2  0.0  0.31  0.46  1.0
  Ni  Ni2  2  0.0  0.44  0.3  1.0

Tc Tc Tc Tc Ni Ni
Tc Tc Tc Tc Ni Ni 0 5 o o o 0 1 o o + 1 4 o o - 2 3 o o o 