data_KBaAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   8.83
_cell_angle_alpha   31.35
_cell_angle_beta   31.35
_cell_angle_gamma   31.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaAg2
_chemical_formula_sum   'K1 Ba1 Ag2'
_cell_volume   165.13
_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  Ba2  1  0.0  0.0  0.58  1.0
  Ag  Ag0  1  0.0  0.0  0.21  1.0
  Ag  Ag1  1  0.0  0.0  0.94  1.0

data_KBaAg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.26
_cell_length_b   4.77
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   108.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBaAg2
_chemical_formula_sum   'K2 Ba2 Ag4'
_cell_volume   330.26
_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  0.42  1.0
  Ag  Ag2  2  -0.0  0.0  0.06  1.0
  Ag  Ag3  2  0.0  0.0  0.79  1.0

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