data_SrSc2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.65
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Ge
_chemical_formula_sum   'Sr1 Sc2 Ge1'
_cell_volume   109.51
_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
  Sr  Sr3  1  0.0  0.0  0.45  1.0
  Sc  Sc1  1  0.69  0.82  0.5  1.0
  Sc  Sc2  1  0.69  0.82  0.4  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_SrSc2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.65
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Ge
_chemical_formula_sum   'Sr1 Sc2 Ge1'
_cell_volume   109.51
_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
  Sr  Sr0  1  0.0  0.0  0.45  1.0
  Sc  Sc1  1  0.69  0.82  0.4  1.0
  Sc  Sc2  1  0.69  0.82  0.5  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Sr Sc Sc Ge
Sr Sc Sc Ge 0 2 - - o 0 1 - - o 0 3 o o o 1 2 o o o 2 3 + + o 3 3 + o o 3 3 o + o 