data_Sc2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BCl
_chemical_formula_sum   'Sc2 B1 Cl1'
_cell_volume   67.66
_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
  Sc  Sc2  1  0.96  0.0  0.71  1.0
  Sc  Sc3  1  0.96  0.0  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.57  1.0

data_Sc2BCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BCl
_chemical_formula_sum   'Sc2 B1 Cl1'
_cell_volume   67.66
_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
  Sc  Sc0  1  0.96  0.0  0.42  1.0
  Sc  Sc1  1  0.96  0.0  0.71  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.57  1.0

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