data_ScGeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGeCl2
_chemical_formula_sum   'Sc1 Ge1 Cl2'
_cell_volume   82.5
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.06  0.0  0.0  1.0
  Cl  Cl0  1  0.53  0.1  0.61  1.0
  Cl  Cl1  1  0.53  0.9  0.61  1.0

data_ScGeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   107.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGeCl2
_chemical_formula_sum   'Sc1 Ge1 Cl2'
_cell_volume   82.5
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  -0.0  0.06  0.0  1.0
  Cl  Cl2  1  0.61  0.53  0.1  1.0
  Cl  Cl3  1  0.61  0.53  0.9  1.0

Sc Ge Cl Cl
Sc Ge Cl Cl 0 1 o o o 2 3 o - o 