data_TeSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.9
_cell_length_b   9.9
_cell_length_c   9.9
_cell_angle_alpha   20.2
_cell_angle_beta   20.2
_cell_angle_gamma   20.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeSeBr2
_chemical_formula_sum   'Te1 Se1 Br2'
_cell_volume   101.17
_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
  Te  Te3  1  0.0  0.0  0.54  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.26  1.0
  Br  Br1  1  0.0  0.0  0.83  1.0

data_TeSeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   3.47
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   101.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TeSeBr2
_chemical_formula_sum   'Te2 Se2 Br4'
_cell_volume   202.34
_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
  Te  Te0  2  -0.0  0.0  0.46  1.0
  Se  Se1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  -0.0  0.0  0.74  1.0
  Br  Br3  2  -0.0  0.0  0.17  1.0

Te Se Br Br
Te Se Br Br 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 3 o o o 1 3 o o - 1 2 o o o 