data_BaSc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88
_cell_length_b   7.88
_cell_length_c   7.88
_cell_angle_alpha   148.18
_cell_angle_beta   148.18
_cell_angle_gamma   45.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Cl
_chemical_formula_sum   'Ba1 Sc2 Cl1'
_cell_volume   135.63
_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  0.26  1.0
  Sc  Sc2  1  0.16  0.0  0.63  1.0
  Sc  Sc3  1  0.0  0.16  0.63  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaSc2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   112.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSc2Cl
_chemical_formula_sum   'Ba2 Sc4 Cl2'
_cell_volume   271.26
_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  0.74  1.0
  Sc  Sc1  4  0.08  0.08  0.53  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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