data_K2BaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   148.54
_cell_angle_beta   123.36
_cell_angle_gamma   66.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaBr
_chemical_formula_sum   'K2 Ba1 Br1'
_cell_volume   237.41
_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  0.89  0.01  1.0
  K  K3  1  0.0  0.0  0.44  1.0
  Ba  Ba0  1  0.0  0.89  0.93  1.0
  Br  Br1  1  0.0  0.0  0.21  1.0

data_K2BaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   7.78
_cell_length_c   8.2
_cell_angle_alpha   118.32
_cell_angle_beta   105.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaBr
_chemical_formula_sum   'K2 Ba1 Br1'
_cell_volume   237.41
_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  0.56  0.56  0.56  1.0
  K  K1  1  0.99  0.87  0.87  1.0
  Ba  Ba2  1  0.07  0.96  0.96  1.0
  Br  Br3  1  0.79  0.79  0.79  1.0

K K Ba Br