data_BaSc2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   145.31
_cell_angle_beta   139.36
_cell_angle_gamma   54.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ge
_chemical_formula_sum   'Ba1 Sc2 Ge1'
_cell_volume   110.69
_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  0.33  0.44  1.0
  Sc  Sc2  1  0.0  0.33  0.15  1.0
  Sc  Sc3  1  0.0  0.0  0.97  1.0
  Ge  Ge1  1  0.0  0.0  0.3  1.0

data_BaSc2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.65
_cell_length_c   6.7
_cell_angle_alpha   110.32
_cell_angle_beta   107.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ge
_chemical_formula_sum   'Ba1 Sc2 Ge1'
_cell_volume   110.69
_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  0.56  0.88  0.88  1.0
  Sc  Sc1  1  0.03  0.03  0.03  1.0
  Sc  Sc2  1  0.85  0.17  0.17  1.0
  Ge  Ge3  1  0.7  0.7  0.7  1.0

Ba Sc Sc Ge