data_K2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   5.27
_cell_angle_alpha   92.75
_cell_angle_beta   92.75
_cell_angle_gamma   36.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PBr
_chemical_formula_sum   'K2 P1 Br1'
_cell_volume   142.38
_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
  K  K1  1  0.01  0.0  0.64  1.0
  K  K2  1  0.93  0.0  0.31  1.0
  P  P3  1  0.35  0.0  0.3  1.0
  Br  Br0  1  0.4  0.0  0.65  1.0

data_K2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   5.27
_cell_length_c   6.71
_cell_angle_alpha   92.75
_cell_angle_beta   108.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PBr
_chemical_formula_sum   'K2 P1 Br1'
_cell_volume   142.38
_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
  K  K0  1  0.0  0.31  0.93  1.0
  K  K1  1  0.0  0.64  0.01  1.0
  P  P2  1  0.0  0.3  0.35  1.0
  Br  Br3  1  0.0  0.65  0.4  1.0

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