data_KSi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSi2Ge
_chemical_formula_sum   'K1 Si2 Ge1'
_cell_volume   86.63
_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  0.51  1.0
  Si  Si2  1  0.73  0.73  0.65  1.0
  Si  Si3  1  0.0  0.0  0.69  1.0
  Ge  Ge0  1  0.73  0.73  0.04  1.0

data_KSi2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KSi2Ge
_chemical_formula_sum   'K2 Si4 Ge2'
_cell_volume   173.27
_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  0.51  1.0
  Si  Si1  2  0.0  0.0  0.69  1.0
  Si  Si2  2  0.23  0.5  0.65  1.0
  Ge  Ge3  2  0.23  0.5  0.04  1.0

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