data_SbTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   4.13
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbTe2Br
_chemical_formula_sum   'Sb1 Te2 Br1'
_cell_volume   121.42
_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  0.0  0.0  0.74  1.0
  Te  Te2  1  0.97  0.06  0.22  1.0
  Te  Te3  1  0.97  0.06  0.26  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SbTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.13
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbTe2Br
_chemical_formula_sum   'Sb1 Te2 Br1'
_cell_volume   121.42
_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  0.74  1.0
  Te  Te1  1  0.97  0.06  0.22  1.0
  Te  Te2  1  0.97  0.06  0.26  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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