data_KLaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36
_cell_length_b   8.36
_cell_length_c   8.36
_cell_angle_alpha   154.33
_cell_angle_beta   154.33
_cell_angle_gamma   36.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaGe
_chemical_formula_sum   'K1 La1 Ge1'
_cell_volume   109.6
_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  0.8  1.0
  La  La2  1  0.0  0.0  0.84  1.0
  Ge  Ge0  1  0.0  0.0  0.24  1.0

data_KLaGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   108.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KLaGe
_chemical_formula_sum   'K2 La2 Ge2'
_cell_volume   219.19
_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  0.3  0.5  0.8  1.0
  La  La1  2  0.34  0.5  0.84  1.0
  Ge  Ge2  2  0.24  0.0  0.24  1.0

K La Ge
K La Ge 0 1 o o o 0 2 o o + 1 2 o o + 2 2 + o + 2 2 o + + 