data_Tc3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   5.4
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Ni
_chemical_formula_sum   'Tc6 Ni2'
_cell_volume   108.6
_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  0.16  0.0  0.09  1.0
  Tc  Tc3  1  0.0  0.34  0.86  1.0
  Tc  Tc4  1  0.16  0.36  0.8  1.0
  Tc  Tc5  1  0.0  0.7  0.56  1.0
  Tc  Tc6  1  0.0  0.06  0.86  1.0
  Tc  Tc7  1  0.16  0.04  0.8  1.0
  Ni  Ni0  1  0.0  0.0  0.54  1.0
  Ni  Ni1  1  0.16  0.7  0.11  1.0

data_Tc3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.65
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Ni
_chemical_formula_sum   'Tc6 Ni2'
_cell_volume   108.6
_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  Tc0  1  0.0  0.14  0.66  1.0
  Tc  Tc1  1  0.0  0.44  0.3  1.0
  Tc  Tc2  1  0.0  0.14  0.94  1.0
  Tc  Tc3  1  0.84  0.2  0.64  1.0
  Tc  Tc4  1  0.84  0.2  0.96  1.0
  Tc  Tc5  1  0.84  0.91  0.0  1.0
  Ni  Ni6  1  0.0  0.46  0.0  1.0
  Ni  Ni7  1  0.84  0.89  0.3  1.0

Tc Tc Tc Tc Tc Tc Ni Ni
Tc Tc Tc Tc Tc Tc Ni Ni 0 4 o o - 0 7 o - o 0 5 o o - 1 2 o o o 3 6 o + o 4 5 o o o 4 6 o o o 5 6 o o o 