data_Sr2ScGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   40.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScGe
_chemical_formula_sum   'Sr2 Sc1 Ge1'
_cell_volume   138.47
_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
  Sr  Sr2  1  0.27  0.0  0.25  1.0
  Sr  Sr3  1  0.0  0.0  0.09  1.0
  Sc  Sc1  1  0.0  0.0  0.09  1.0
  Ge  Ge0  1  0.27  0.0  0.51  1.0

data_Sr2ScGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.73
_cell_length_c   6.87
_cell_angle_alpha   110.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScGe
_chemical_formula_sum   'Sr2 Sc1 Ge1'
_cell_volume   138.47
_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
  Sr  Sr0  1  0.0  0.09  0.09  1.0
  Sr  Sr1  1  0.73  0.25  0.25  1.0
  Sc  Sc2  1  0.0  0.09  0.09  1.0
  Ge  Ge3  1  0.73  0.51  0.51  1.0
