data_TcNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   6.14
_cell_angle_alpha   104.08
_cell_angle_beta   104.08
_cell_angle_gamma   30.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNi
_chemical_formula_sum   'Tc3 Ni3'
_cell_volume   76.31
_cell_formula_units_Z   3
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  Tc3  1  0.01  0.0  0.01  1.0
  Tc  Tc4  1  0.56  0.0  0.59  1.0
  Tc  Tc5  1  0.59  0.0  0.62  1.0
  Ni  Ni0  1  0.34  0.0  0.67  1.0
  Ni  Ni1  1  0.97  0.0  0.0  1.0
  Ni  Ni2  1  0.18  0.0  0.93  1.0

data_TcNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   5.03
_cell_length_c   6.14
_cell_angle_alpha   104.08
_cell_angle_beta   90.0
_cell_angle_gamma   105.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNi
_chemical_formula_sum   'Tc3 Ni3'
_cell_volume   76.31
_cell_formula_units_Z   3
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  0.41  0.38  1.0
  Tc  Tc1  1  0.0  0.44  0.41  1.0
  Tc  Tc2  1  0.0  0.99  0.99  1.0
  Ni  Ni3  1  0.0  0.03  1.0  1.0
  Ni  Ni4  1  0.0  0.66  0.33  1.0
  Ni  Ni5  1  0.0  0.82  0.07  1.0

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