data_Ba2ScGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   5.77
_cell_angle_alpha   113.81
_cell_angle_beta   113.81
_cell_angle_gamma   35.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScGe
_chemical_formula_sum   'Ba2 Sc1 Ge1'
_cell_volume   146.52
_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  0.13  0.0  0.06  1.0
  Ba  Ba1  1  0.03  0.0  0.62  1.0
  Sc  Sc3  1  0.19  0.0  0.64  1.0
  Ge  Ge2  1  0.97  0.0  0.52  1.0

data_Ba2ScGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   5.77
_cell_length_c   6.99
_cell_angle_alpha   113.81
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScGe
_chemical_formula_sum   'Ba2 Sc1 Ge1'
_cell_volume   146.52
_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  0.06  0.13  1.0
  Ba  Ba1  1  0.0  0.62  0.03  1.0
  Sc  Sc2  1  0.0  0.64  0.19  1.0
  Ge  Ge3  1  0.0  0.52  0.97  1.0

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