data_NbTc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTc5
_chemical_formula_sum   'Nb1 Tc5'
_cell_volume   91.51
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.38  0.38  0.2  1.0
  Tc  Tc2  1  0.0  0.0  0.04  1.0
  Tc  Tc3  1  0.38  0.38  0.98  1.0
  Tc  Tc4  1  0.0  0.0  0.92  1.0
  Tc  Tc5  1  0.38  0.38  0.76  1.0

data_NbTc5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbTc5
_chemical_formula_sum   'Nb2 Tc10'
_cell_volume   183.02
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Tc  Tc1  2  0.0  0.0  0.04  1.0
  Tc  Tc2  2  0.0  0.0  0.92  1.0
  Tc  Tc3  2  0.38  0.0  0.2  1.0
  Tc  Tc4  2  0.38  0.0  0.76  1.0
  Tc  Tc5  2  0.38  0.0  0.98  1.0

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