data_KMg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.63
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Ge
_chemical_formula_sum   'K1 Mg2 Ge1'
_cell_volume   111.81
_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  0.0  1.0
  Mg  Mg2  1  0.76  0.32  0.22  1.0
  Mg  Mg3  1  0.99  0.32  0.8  1.0
  Ge  Ge0  1  0.88  0.0  0.51  1.0

data_KMg2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.63
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Ge
_chemical_formula_sum   'K1 Mg2 Ge1'
_cell_volume   111.81
_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
  Mg  Mg1  1  0.76  0.32  0.22  1.0
  Mg  Mg2  1  0.99  0.32  0.8  1.0
  Ge  Ge3  1  0.88  0.0  0.51  1.0

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