data_SbPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   146.12
_cell_angle_beta   118.21
_cell_angle_gamma   72.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbPBr2
_chemical_formula_sum   'Sb1 P1 Br2'
_cell_volume   96.51
_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  Sb3  1  0.0  0.0  0.72  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.7  0.0  0.14  1.0
  Br  Br1  1  0.0  0.0  0.57  1.0

data_SbPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   61.79
_cell_angle_beta   73.06
_cell_angle_gamma   73.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbPBr2
_chemical_formula_sum   'Sb1 P1 Br2'
_cell_volume   96.51
_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  0.72  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.3  0.14  1.0
  Br  Br3  1  0.0  0.0  0.57  1.0

Sb P Br Br
Sb P Br Br 0 3 o o o 0 1 o o + 1 2 - o o 2 3 + o o 