data_NbTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTcBr2
_chemical_formula_sum   'Nb1 Tc1 Br2'
_cell_volume   88.87
_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  0.03  1.0
  Tc  Tc3  1  0.2  0.0  0.53  1.0
  Br  Br0  1  0.0  0.0  0.68  1.0
  Br  Br1  1  0.2  0.0  0.97  1.0

data_NbTcBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbTcBr2
_chemical_formula_sum   'Nb1 Tc1 Br2'
_cell_volume   88.95
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.03  1.0
  Tc  Tc1  1  0.2  0.0  0.53  1.0
  Br  Br2  1  0.0  0.0  0.68  1.0
  Br  Br3  1  0.2  0.0  0.97  1.0

Nb Tc Br Br