data_KNaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   3.98
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   103.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaBr2
_chemical_formula_sum   'K1 Na1 Br2'
_cell_volume   126.63
_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  0.11  0.0  0.86  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.1  0.99  0.88  1.0
  Br  Br1  1  0.11  0.99  0.85  1.0

data_KNaBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.12
_cell_length_b   3.98
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   103.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KNaBr2
_chemical_formula_sum   'K1 Na1 Br2'
_cell_volume   126.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.11  0.0  0.86  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.1  0.0  0.88  1.0
  Br  Br3  1  0.11  0.0  0.85  1.0

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