data_Ba2ScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScCl
_chemical_formula_sum   'Ba2 Sc1 Cl1'
_cell_volume   153.49
_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  0.42  1.0
  Ba  Ba1  1  0.02  0.0  0.85  1.0
  Sc  Sc3  1  0.02  0.0  0.37  1.0
  Cl  Cl2  1  0.0  0.0  0.24  1.0

data_Ba2ScCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   4.05
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScCl
_chemical_formula_sum   'Ba4 Sc2 Cl2'
_cell_volume   306.99
_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  0.01  0.0  0.42  1.0
  Ba  Ba1  2  0.02  0.0  0.85  1.0
  Sc  Sc2  2  0.02  0.0  0.37  1.0
  Cl  Cl3  2  0.01  0.0  0.24  1.0

Ba Ba Sc Cl
Ba Ba Sc Cl 0 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 o o + 2 3 o o o 