data_SnMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   3.4
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   99.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnMoBr2
_chemical_formula_sum   'Sn1 Mo1 Br2'
_cell_volume   112.65
_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
  Sn  Sn3  1  0.31  0.7  0.63  1.0
  Mo  Mo2  1  0.21  0.0  0.25  1.0
  Br  Br0  1  0.84  0.0  0.64  1.0
  Br  Br1  1  0.23  0.7  0.22  1.0

data_SnMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.24
_cell_length_c   7.92
_cell_angle_alpha   99.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnMoBr2
_chemical_formula_sum   'Sn1 Mo1 Br2'
_cell_volume   112.65
_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
  Sn  Sn0  1  0.3  0.69  0.37  1.0
  Mo  Mo1  1  0.0  0.79  0.75  1.0
  Br  Br2  1  0.0  0.16  0.36  1.0
  Br  Br3  1  0.3  0.77  0.78  1.0

Sn Mo Br Br
Sn Mo Br Br 0 2 - + o 0 2 o + o 1 3 o - o 