data_BaSc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   5.29
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Se
_chemical_formula_sum   'Ba1 Sc2 Se1'
_cell_volume   108.57
_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  0.65  0.76  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.86  0.0  0.76  1.0
  Se  Se3  1  0.86  0.65  0.0  1.0

data_BaSc2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.29
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Se
_chemical_formula_sum   'Ba1 Sc2 Se1'
_cell_volume   108.57
_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  0.65  0.76  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.86  0.0  0.76  1.0
  Se  Se3  1  0.86  0.65  0.0  1.0

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