data_K2ScGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   5.86
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScGe
_chemical_formula_sum   'K2 Sc1 Ge1'
_cell_volume   128.47
_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  0.82  0.93  0.43  1.0
  K  K2  1  0.82  0.93  0.58  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.01  1.0

data_K2ScGe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.65
_cell_length_b   6.01
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   K2ScGe
_chemical_formula_sum   'K2 Sc1 Ge1'
_cell_volume   128.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.82  0.43  0.93  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

K K Sc Ge
K K Sc Ge 0 1 o o o 2 3 o o o 