data_K2BaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   4.54
_cell_angle_alpha   105.7
_cell_angle_beta   105.7
_cell_angle_gamma   124.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaSn
_chemical_formula_sum   'K2 Ba1 Sn1'
_cell_volume   192.4
_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  0.52  0.47  0.85  1.0
  K  K2  1  0.52  0.53  0.85  1.0
  Ba  Ba0  1  0.7  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

data_K2BaSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   6.01
_cell_length_c   7.96
_cell_angle_alpha   111.49
_cell_angle_beta   105.7
_cell_angle_gamma   92.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaSn
_chemical_formula_sum   'K2 Ba1 Sn1'
_cell_volume   192.4
_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  0.32  0.47  1.0  1.0
  K  K1  1  0.37  0.53  0.05  1.0
  Ba  Ba2  1  -0.0  0.0  0.7  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

K K Ba Sn
K K Ba Sn 0 1 o o o 2 3 + o o 