data_Ba2ScGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   132.35
_cell_angle_beta   132.35
_cell_angle_gamma   69.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScGe
_chemical_formula_sum   'Ba2 Sc1 Ge1'
_cell_volume   132.15
_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  0.53  0.0  0.57  1.0
  Ba  Ba1  1  0.0  0.0  0.15  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.53  0.57  1.0

data_Ba2ScGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   6.27
_cell_angle_alpha   113.83
_cell_angle_beta   113.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScGe
_chemical_formula_sum   'Ba2 Sc1 Ge1'
_cell_volume   132.15
_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  0.15  0.15  0.15  1.0
  Ba  Ba1  1  0.57  0.04  0.04  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.04  0.57  0.04  1.0

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