data_Sb2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   4.21
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2SeBr
_chemical_formula_sum   'Sb2 Se1 Br1'
_cell_volume   130.38
_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  0.5  0.0  0.34  1.0
  Sb  Sb2  1  0.67  0.11  0.24  1.0
  Se  Se3  1  0.59  0.0  0.38  1.0
  Br  Br0  1  0.19  0.11  0.04  1.0

data_Sb2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   5.53
_cell_length_c   5.84
_cell_angle_alpha   106.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2SeBr
_chemical_formula_sum   'Sb2 Se1 Br1'
_cell_volume   130.38
_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  0.5  0.66  1.0
  Sb  Sb1  1  0.89  0.33  0.76  1.0
  Se  Se2  1  0.0  0.41  0.62  1.0
  Br  Br3  1  0.89  0.81  0.96  1.0

Sb Sb Se Br
Sb Sb Se Br 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 