data_BaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   48.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2
_chemical_formula_sum   'Ba2 Sc4'
_cell_volume   201.43
_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  0.33  0.57  0.4  1.0
  Ba  Ba1  1  0.33  0.43  0.19  1.0
  Sc  Sc2  1  0.8  0.86  0.4  1.0
  Sc  Sc3  1  0.87  0.14  0.19  1.0
  Sc  Sc4  1  0.87  0.86  0.4  1.0
  Sc  Sc5  1  0.8  0.14  0.19  1.0

data_BaSc2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.58
_cell_length_b   5.7
_cell_length_c   6.94
_cell_angle_alpha   114.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaSc2
_chemical_formula_sum   'Ba2 Sc4'
_cell_volume   201.43
_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  0.4  0.43  0.93  1.0
  Sc  Sc1  2  0.4  0.14  0.11  1.0
  Sc  Sc2  2  0.4  0.14  0.18  1.0

Ba Ba Sc Sc Sc Sc