data_BaScCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   7.26
_cell_angle_alpha   98.67
_cell_angle_beta   98.67
_cell_angle_gamma   45.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScCl2
_chemical_formula_sum   'Ba1 Sc1 Cl2'
_cell_volume   117.11
_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  0.38  0.0  0.89  1.0
  Sc  Sc3  1  0.76  0.0  0.79  1.0
  Cl  Cl1  1  0.89  0.0  0.77  1.0
  Cl  Cl2  1  0.23  0.0  0.45  1.0

data_BaScCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.79
_cell_length_c   7.26
_cell_angle_alpha   98.67
_cell_angle_beta   90.0
_cell_angle_gamma   112.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScCl2
_chemical_formula_sum   'Ba1 Sc1 Cl2'
_cell_volume   117.11
_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  0.62  0.11  1.0
  Sc  Sc1  1  0.0  0.24  0.21  1.0
  Cl  Cl2  1  0.0  0.11  0.23  1.0
  Cl  Cl3  1  0.0  0.77  0.55  1.0

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