data_KPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.38
_cell_length_b   9.38
_cell_length_c   9.38
_cell_angle_alpha   23.37
_cell_angle_beta   23.37
_cell_angle_gamma   23.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPBr2
_chemical_formula_sum   'K1 P1 Br2'
_cell_volume   113.83
_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  0.0  0.67  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.45  1.0
  Br  Br1  1  0.0  0.0  0.9  1.0

data_KPBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   3.8
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KPBr2
_chemical_formula_sum   'K2 P2 Br4'
_cell_volume   227.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.33  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.1  1.0
  Br  Br3  2  0.0  0.0  0.55  1.0

K P Br Br