data_KLaGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   132.89
_cell_angle_beta   132.89
_cell_angle_gamma   68.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaGe2
_chemical_formula_sum   'K1 La1 Ge2'
_cell_volume   121.84
_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  K2  1  0.0  0.0  0.0  1.0
  La  La3  1  0.45  0.0  0.53  1.0
  Ge  Ge0  1  0.0  0.0  0.06  1.0
  Ge  Ge1  1  0.0  0.45  0.53  1.0

data_KLaGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   6.14
_cell_angle_alpha   113.56
_cell_angle_beta   113.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaGe2
_chemical_formula_sum   'K1 La1 Ge2'
_cell_volume   121.84
_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  K0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.47  0.0  0.92  1.0
  Ge  Ge2  1  0.92  0.45  0.92  1.0
  Ge  Ge3  1  0.94  0.0  0.94  1.0

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