data_SrCaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   3.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaSc2
_chemical_formula_sum   'Sr1 Ca1 Sc2'
_cell_volume   136.02
_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  0.58  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.79  0.66  0.79  1.0
  Sc  Sc2  1  0.79  0.34  0.79  1.0

data_SrCaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   112.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaSc2
_chemical_formula_sum   'Sr1 Ca1 Sc2'
_cell_volume   136.02
_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  0.58  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.79  0.79  0.34  1.0
  Sc  Sc3  1  0.79  0.79  0.66  1.0

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