data_NbTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   6.97
_cell_angle_alpha   96.99
_cell_angle_beta   96.99
_cell_angle_gamma   40.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTcBr2
_chemical_formula_sum   'Nb1 Tc1 Br2'
_cell_volume   110.56
_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  0.31  0.0  0.79  1.0
  Tc  Tc3  1  0.38  0.0  0.54  1.0
  Br  Br0  1  0.14  0.0  0.59  1.0
  Br  Br1  1  0.24  0.0  0.45  1.0

data_NbTcBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.99
_cell_length_c   6.97
_cell_angle_alpha   96.99
_cell_angle_beta   90.0
_cell_angle_gamma   110.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTcBr2
_chemical_formula_sum   'Nb1 Tc1 Br2'
_cell_volume   110.56
_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  0.69  0.21  1.0
  Tc  Tc1  1  0.0  0.62  0.46  1.0
  Br  Br2  1  0.0  0.76  0.55  1.0
  Br  Br3  1  0.0  0.86  0.41  1.0

Nb Tc Br Br
Nb Tc Br Br 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 