data_SnTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnTeBr2
_chemical_formula_sum   'Sn1 Te1 Br2'
_cell_volume   112.62
_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  0.0  1.0
  Te  Te3  1  0.46  0.46  0.0  1.0
  Br  Br0  1  0.46  0.0  0.33  1.0
  Br  Br1  1  0.0  0.46  0.33  1.0

data_SnTeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnTeBr2
_chemical_formula_sum   'Sn2 Te2 Br4'
_cell_volume   225.23
_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  0.0  1.0
  Te  Te1  2  0.46  0.0  -0.0  1.0
  Br  Br2  4  0.23  0.23  0.33  1.0

Sn Te Br Br