data_KCaGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaGe2
_chemical_formula_sum   'K1 Ca1 Ge2'
_cell_volume   121.31
_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  0.02  1.0
  Ca  Ca0  1  0.81  0.81  0.83  1.0
  Ge  Ge1  1  0.0  0.0  0.48  1.0
  Ge  Ge2  1  0.81  0.81  0.57  1.0

data_KCaGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCaGe2
_chemical_formula_sum   'K2 Ca2 Ge4'
_cell_volume   242.61
_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  0.02  1.0
  Ca  Ca1  2  0.31  0.5  0.83  1.0
  Ge  Ge2  2  0.0  0.0  0.48  1.0
  Ge  Ge3  2  0.31  0.5  0.57  1.0

K Ca Ge Ge
K Ca Ge Ge 0 1 - - - 1 3 o o o 2 3 - - o 