data_NiSnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.44
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   101.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSnBr2
_chemical_formula_sum   'Ni1 Sn1 Br2'
_cell_volume   100.97
_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
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.23  0.0  0.68  1.0
  Br  Br0  1  0.24  0.72  0.89  1.0
  Br  Br1  1  0.23  0.72  0.48  1.0

data_NiSnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.98
_cell_length_c   7.52
_cell_angle_alpha   101.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSnBr2
_chemical_formula_sum   'Ni1 Sn1 Br2'
_cell_volume   100.97
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.77  0.32  1.0
  Br  Br2  1  0.28  0.76  0.11  1.0
  Br  Br3  1  0.28  0.77  0.52  1.0

Ni Sn Br Br
Ni Sn Br Br 0 2 o - - 1 3 o - o 1 2 o - o 