data_KNaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   7.84
_cell_angle_alpha   33.4
_cell_angle_beta   33.4
_cell_angle_gamma   33.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaBr2
_chemical_formula_sum   'K1 Na1 Br2'
_cell_volume   130.07
_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  0.09  1.0
  Na  Na3  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  0.74  1.0

data_KNaBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.8
_cell_length_b   4.51
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   109.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KNaBr2
_chemical_formula_sum   'K2 Na2 Br4'
_cell_volume   260.13
_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  0.91  1.0
  Na  Na1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.26  1.0
  Br  Br3  2  0.0  0.0  0.55  1.0

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