data_Ba2ScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   126.67
_cell_angle_beta   126.67
_cell_angle_gamma   78.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScCl
_chemical_formula_sum   'Ba2 Sc1 Cl1'
_cell_volume   162.6
_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  0.87  0.47  1.0
  Ba  Ba1  1  0.87  0.0  0.47  1.0
  Sc  Sc3  1  0.0  0.0  0.94  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ba2ScCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   129.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScCl
_chemical_formula_sum   'Ba4 Sc2 Cl2'
_cell_volume   325.2
_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  4  0.46  0.07  0.4  1.0
  Sc  Sc1  2  0.06  0.0  0.06  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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