data_KBa2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.77
_cell_length_b   11.77
_cell_length_c   11.77
_cell_angle_alpha   23.76
_cell_angle_beta   23.76
_cell_angle_gamma   23.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Ag
_chemical_formula_sum   'K1 Ba2 Ag1'
_cell_volume   232.36
_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  K3  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.73  1.0
  Ba  Ba2  1  0.0  0.0  0.56  1.0
  Ag  Ag0  1  0.0  0.0  0.14  1.0

data_KBa2Ag
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.39
_cell_length_b   4.85
_cell_length_c   11.77
_cell_angle_alpha   90.0
_cell_angle_beta   103.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBa2Ag
_chemical_formula_sum   'K2 Ba4 Ag2'
_cell_volume   464.71
_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  0.0  1.0
  Ba  Ba1  2  0.0  0.0  0.27  1.0
  Ba  Ba2  2  0.0  0.0  0.44  1.0
  Ag  Ag3  2  0.0  0.0  0.86  1.0

K Ba Ba Ag
K Ba Ba Ag 0 3 o o o 1 2 o o o 