data_BaScSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   7.61
_cell_angle_alpha   31.83
_cell_angle_beta   31.83
_cell_angle_gamma   31.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScSe2
_chemical_formula_sum   'Ba1 Sc1 Se2'
_cell_volume   108.93
_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  0.0  0.83  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.77  1.0
  Se  Se3  1  0.0  0.0  0.88  1.0

data_BaScSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.23
_cell_length_b   4.17
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaScSe2
_chemical_formula_sum   'Ba2 Sc2 Se4'
_cell_volume   217.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.17  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.12  1.0
  Se  Se3  2  0.0  0.0  0.23  1.0

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