data_NbTcCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   133.72
_cell_angle_beta   133.72
_cell_angle_gamma   67.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTcCl2
_chemical_formula_sum   'Nb1 Tc1 Cl2'
_cell_volume   65.12
_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  Nb2  1  0.0  0.0  0.18  1.0
  Tc  Tc3  1  0.0  0.97  0.09  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.97  0.0  0.09  1.0

data_NbTcCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.02
_cell_angle_alpha   113.14
_cell_angle_beta   113.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTcCl2
_chemical_formula_sum   'Nb1 Tc1 Cl2'
_cell_volume   65.12
_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  0.82  0.0  0.82  1.0
  Tc  Tc1  1  0.89  0.97  0.89  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.91  0.0  0.89  1.0

Nb Tc Cl Cl
Nb Tc Cl Cl 0 3 - o o 0 1 o - o 1 3 - + o 1 2 o + o 2 3 - o o 