data_SrSc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   151.29
_cell_angle_beta   132.57
_cell_angle_gamma   56.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Cl
_chemical_formula_sum   'Sr1 Sc2 Cl1'
_cell_volume   105.95
_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  0.91  1.0
  Sc  Sc1  1  0.66  0.0  0.5  1.0
  Sc  Sc2  1  0.0  0.7  0.41  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_SrSc2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.39
_cell_length_c   6.7
_cell_angle_alpha   113.72
_cell_angle_beta   104.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Cl
_chemical_formula_sum   'Sr1 Sc2 Cl1'
_cell_volume   105.95
_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  Sr0  1  0.0  0.91  0.91  1.0
  Sc  Sc1  1  0.0  0.5  0.84  1.0
  Sc  Sc2  1  0.3  0.71  0.71  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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