data_Sn2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   8.94
_cell_angle_alpha   22.6
_cell_angle_beta   22.6
_cell_angle_gamma   22.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2MoBr
_chemical_formula_sum   'Sn2 Mo1 Br1'
_cell_volume   92.6
_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  Sn2  1  0.0  0.0  0.87  1.0
  Sn  Sn3  1  0.0  0.0  0.26  1.0
  Mo  Mo1  1  0.0  0.0  0.06  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sn2MoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   3.5
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   103.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2MoBr
_chemical_formula_sum   'Sn4 Mo2 Br2'
_cell_volume   185.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.74  1.0
  Sn  Sn1  2  0.0  0.0  0.13  1.0
  Mo  Mo2  2  0.0  0.0  0.94  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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