data_K2BaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaSi
_chemical_formula_sum   'K2 Ba1 Si1'
_cell_volume   160.48
_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  0.54  0.0  0.1  1.0
  K  K2  1  0.0  0.54  0.1  1.0
  Ba  Ba0  1  0.54  0.54  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_K2BaSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2BaSi
_chemical_formula_sum   'K4 Ba2 Si2'
_cell_volume   320.96
_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  4  0.27  0.27  0.1  1.0
  Ba  Ba1  2  0.04  0.5  0.0  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

K K Ba Si
K K Ba Si 0 3 o o o 0 3 + o o 0 2 o - o 0 2 o o o 1 2 - o o 1 2 o o o 1 3 o o o 1 3 o + o 