data_Sb2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   10.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2TeBr
_chemical_formula_sum   'Sb2 Te1 Br1'
_cell_volume   113.89
_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
  Sb  Sb1  1  0.82  0.0  0.07  1.0
  Sb  Sb2  1  0.0  0.0  0.08  1.0
  Te  Te3  1  0.82  0.0  0.54  1.0
  Br  Br0  1  0.0  0.0  0.37  1.0

data_Sb2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   10.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2TeBr
_chemical_formula_sum   'Sb2 Te1 Br1'
_cell_volume   113.89
_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
  Sb  Sb0  1  0.0  0.0  0.08  1.0
  Sb  Sb1  1  0.82  0.0  0.07  1.0
  Te  Te2  1  0.82  0.0  0.54  1.0
  Br  Br3  1  0.0  0.0  0.37  1.0

Sb Sb Te Br
Sb Sb Te Br 0 1 + o o 2 3 + o o 