data_KPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   8.04
_cell_angle_alpha   149.35
_cell_angle_beta   149.35
_cell_angle_gamma   43.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPBr2
_chemical_formula_sum   'K1 P1 Br2'
_cell_volume   134.47
_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
  K  K2  1  0.0  0.12  0.73  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.12  0.0  0.73  1.0
  Br  Br1  1  0.0  0.0  0.45  1.0

data_KPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   8.04
_cell_angle_alpha   105.32
_cell_angle_beta   105.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPBr2
_chemical_formula_sum   'K1 P1 Br2'
_cell_volume   134.47
_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
  K  K0  1  0.6  0.73  0.6  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.45  0.45  0.45  1.0
  Br  Br3  1  0.73  0.6  0.6  1.0

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