data_NbSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.68
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   96.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Br
_chemical_formula_sum   'Nb1 Si2 Br1'
_cell_volume   72.0
_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  Nb1  1  0.32  0.34  0.98  1.0
  Si  Si2  1  0.43  0.0  0.95  1.0
  Si  Si3  1  0.57  0.34  0.16  1.0
  Br  Br0  1  0.76  0.0  0.48  1.0

data_NbSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.68
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   96.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Br
_chemical_formula_sum   'Nb1 Si2 Br1'
_cell_volume   72.0
_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  0.32  0.34  0.98  1.0
  Si  Si1  1  0.43  0.0  0.95  1.0
  Si  Si2  1  0.57  0.34  0.16  1.0
  Br  Br3  1  0.76  0.0  0.48  1.0

Nb Si Si Br