data_KBaAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   8.42
_cell_angle_alpha   105.91
_cell_angle_beta   105.91
_cell_angle_gamma   58.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaAg2
_chemical_formula_sum   'K1 Ba1 Ag2'
_cell_volume   166.16
_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  0.01  0.0  1.0  1.0
  Ag  Ag0  1  0.17  0.0  0.96  1.0
  Ag  Ag1  1  0.85  0.0  0.03  1.0

data_KBaAg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.81
_cell_length_b   4.95
_cell_length_c   8.42
_cell_angle_alpha   105.91
_cell_angle_beta   90.0
_cell_angle_gamma   119.05
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KBaAg2
_chemical_formula_sum   'K1 Ba1 Ag2'
_cell_volume   166.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  2  0.0  0.17  0.96  1.0

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