data_BaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.38
_cell_length_b   10.38
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   158.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc
_chemical_formula_sum   'Ba2 Sc2'
_cell_volume   162.21
_cell_formula_units_Z   2
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  0.97  0.65  0.03  1.0
  Ba  Ba1  1  0.97  0.35  0.01  1.0
  Sc  Sc2  1  0.97  0.62  0.03  1.0
  Sc  Sc3  1  0.97  0.38  0.01  1.0

data_BaSc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.93
_cell_length_b   4.04
_cell_length_c   10.38
_cell_angle_alpha   90.0
_cell_angle_beta   100.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaSc
_chemical_formula_sum   'Ba2 Sc2'
_cell_volume   162.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.35  0.51  0.35  1.0
  Sc  Sc1  2  0.38  0.51  0.38  1.0

Ba Ba Sc Sc
Ba Ba Sc Sc 0 2 o o o 1 3 o o o 