data_KTl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   121.36
_cell_angle_beta   121.36
_cell_angle_gamma   87.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2Ag
_chemical_formula_sum   'K1 Tl2 Ag1'
_cell_volume   115.27
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.69  0.0  0.98  1.0
  Tl  Tl3  1  0.0  0.69  0.98  1.0
  Ag  Ag0  1  0.0  0.0  0.97  1.0

data_KTl2Ag
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.62
_cell_length_b   7.62
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   133.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTl2Ag
_chemical_formula_sum   'K2 Tl4 Ag2'
_cell_volume   230.54
_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
  Tl  Tl1  4  0.36  0.35  0.71  1.0
  Ag  Ag2  2  0.03  0.0  0.03  1.0

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