data_SrSc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.06
_cell_length_b   10.06
_cell_length_c   10.06
_cell_angle_alpha   20.15
_cell_angle_beta   20.15
_cell_angle_gamma   20.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Cl
_chemical_formula_sum   'Sr1 Sc2 Cl1'
_cell_volume   105.64
_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
  Sr  Sr3  1  0.0  0.0  0.77  1.0
  Sc  Sc1  1  0.0  0.0  0.92  1.0
  Sc  Sc2  1  0.0  0.0  0.63  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_SrSc2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.1
_cell_length_b   3.52
_cell_length_c   10.06
_cell_angle_alpha   90.0
_cell_angle_beta   101.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrSc2Cl
_chemical_formula_sum   'Sr2 Sc4 Cl2'
_cell_volume   211.28
_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
  Sr  Sr0  2  0.0  0.0  0.23  1.0
  Sc  Sc1  2  0.0  0.0  0.08  1.0
  Sc  Sc2  2  0.0  0.0  0.37  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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