data_KCuGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   34.39
_cell_angle_beta   34.39
_cell_angle_gamma   34.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuGe2
_chemical_formula_sum   'K1 Cu1 Ge2'
_cell_volume   95.64
_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  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.8  1.0
  Ge  Ge1  1  0.0  0.0  0.53  1.0
  Ge  Ge2  1  0.0  0.0  0.07  1.0

data_KCuGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.12
_cell_length_b   4.11
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   109.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCuGe2
_chemical_formula_sum   'K2 Cu2 Ge4'
_cell_volume   191.27
_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  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.2  1.0
  Ge  Ge2  2  0.0  0.0  0.47  1.0
  Ge  Ge3  2  0.0  0.0  0.93  1.0

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