data_NbSnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   3.38
_cell_angle_alpha   106.1
_cell_angle_beta   106.1
_cell_angle_gamma   113.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSnBr2
_chemical_formula_sum   'Nb1 Sn1 Br2'
_cell_volume   94.12
_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  0.0  1.0
  Sn  Sn3  1  0.25  0.0  0.0  1.0
  Br  Br0  1  0.63  0.52  0.0  1.0
  Br  Br1  1  0.63  0.48  0.0  1.0

data_NbSnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.61
_cell_length_c   5.94
_cell_angle_alpha   117.93
_cell_angle_beta   106.1
_cell_angle_gamma   90.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSnBr2
_chemical_formula_sum   'Nb1 Sn1 Br2'
_cell_volume   94.12
_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  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.0  0.25  1.0
  Br  Br2  1  0.48  0.48  0.11  1.0
  Br  Br3  1  0.52  0.52  0.14  1.0

Nb Sn Br Br
Nb Sn Br Br 0 1 o o o 2 3 o o o 