data_ScGe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.0
_cell_angle_alpha   104.13
_cell_angle_beta   104.13
_cell_angle_gamma   39.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe5
_chemical_formula_sum   'Sc1 Ge5'
_cell_volume   112.6
_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  Sc5  1  0.94  0.0  0.33  1.0
  Ge  Ge0  1  0.08  0.0  0.05  1.0
  Ge  Ge1  1  0.28  0.0  0.16  1.0
  Ge  Ge2  1  0.62  0.0  0.05  1.0
  Ge  Ge3  1  0.46  0.0  0.51  1.0
  Ge  Ge4  1  0.6  0.0  0.33  1.0

data_ScGe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.5
_cell_length_c   6.0
_cell_angle_alpha   104.13
_cell_angle_beta   90.0
_cell_angle_gamma   109.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGe5
_chemical_formula_sum   'Sc1 Ge5'
_cell_volume   112.6
_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  0.06  0.67  1.0
  Ge  Ge1  1  0.0  0.38  0.95  1.0
  Ge  Ge2  1  0.0  0.4  0.67  1.0
  Ge  Ge3  1  0.0  0.54  0.49  1.0
  Ge  Ge4  1  0.0  0.72  0.84  1.0
  Ge  Ge5  1  0.0  0.92  0.95  1.0

Sc Ge Ge Ge Ge Ge