data_NaSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   4.23
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSn2Br
_chemical_formula_sum   'Na1 Sn2 Br1'
_cell_volume   131.2
_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
  Na  Na1  1  0.0  0.0  0.62  1.0
  Sn  Sn2  1  0.93  0.12  0.76  1.0
  Sn  Sn3  1  0.0  0.0  0.69  1.0
  Br  Br0  1  0.93  0.12  0.06  1.0

data_NaSn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.23
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSn2Br
_chemical_formula_sum   'Na1 Sn2 Br1'
_cell_volume   131.2
_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
  Na  Na0  1  0.0  0.0  0.62  1.0
  Sn  Sn1  1  0.0  0.0  0.69  1.0
  Sn  Sn2  1  0.93  0.12  0.76  1.0
  Br  Br3  1  0.93  0.12  0.06  1.0

Na Sn Sn Br
Na Sn Sn Br 0 2 o o o 1 2 + o o 1 3 o o + 