data_SrYSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   131.78
_cell_angle_beta   131.78
_cell_angle_gamma   70.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrYSc2
_chemical_formula_sum   'Sr1 Y1 Sc2'
_cell_volume   125.61
_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  Sr2  1  0.0  0.0  0.01  1.0
  Y  Y3  1  0.0  0.5  0.5  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.5  0.0  0.5  1.0

data_SrYSc2
_symmetry_space_group_name_H-M   Immm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   71
_chemical_formula_structural   SrYSc2
_chemical_formula_sum   'Sr2 Y2 Sc4'
_cell_volume   251.22
_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, -y, z'
  4  'x, y, -z'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x, y, -z'
  8  'x, -y, z'
  9  'x+1/2, y+1/2, z+1/2'
  10  '-x+1/2, -y+1/2, -z+1/2'
  11  '-x+1/2, -y+1/2, z+1/2'
  12  'x+1/2, y+1/2, -z+1/2'
  13  'x+1/2, -y+1/2, -z+1/2'
  14  '-x+1/2, y+1/2, z+1/2'
  15  '-x+1/2, y+1/2, -z+1/2'
  16  'x+1/2, -y+1/2, z+1/2'
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  0.5  0.0  1.0
  Y  Y1  2  0.0  0.0  0.0  1.0
  Sc  Sc2  2  0.0  0.0  0.5  1.0
  Sc  Sc3  2  0.0  0.5  0.0  1.0

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