data_NbMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.18
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoBr2
_chemical_formula_sum   'Nb1 Mo1 Br2'
_cell_volume   97.09
_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  Nb3  1  0.93  0.0  0.25  1.0
  Mo  Mo2  1  0.22  0.59  0.78  1.0
  Br  Br0  1  0.89  0.59  0.35  1.0
  Br  Br1  1  0.25  0.0  0.77  1.0

data_NbMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.45
_cell_length_c   8.86
_cell_angle_alpha   90.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoBr2
_chemical_formula_sum   'Nb1 Mo1 Br2'
_cell_volume   97.09
_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  0.07  0.75  1.0
  Mo  Mo1  1  0.41  0.78  0.22  1.0
  Br  Br2  1  0.0  0.75  0.23  1.0
  Br  Br3  1  0.41  0.11  0.65  1.0

Nb Mo Br Br