data_Ba2ScGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   7.27
_cell_length_c   7.27
_cell_angle_alpha   39.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScGe
_chemical_formula_sum   'Ba2 Sc1 Ge1'
_cell_volume   157.09
_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
  Ba  Ba0  1  0.33  0.0  0.44  1.0
  Ba  Ba1  1  0.0  0.0  0.36  1.0
  Sc  Sc3  1  0.0  0.0  0.68  1.0
  Ge  Ge2  1  0.33  0.0  0.02  1.0

data_Ba2ScGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.93
_cell_length_c   7.27
_cell_angle_alpha   109.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScGe
_chemical_formula_sum   'Ba2 Sc1 Ge1'
_cell_volume   157.09
_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
  Ba  Ba0  1  0.0  0.36  0.36  1.0
  Ba  Ba1  1  0.67  0.44  0.44  1.0
  Sc  Sc2  1  0.0  0.68  0.68  1.0
  Ge  Ge3  1  0.67  0.02  0.02  1.0

Ba Ba Sc Ge
Ba Ba Sc Ge 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o + 