data_SrSc2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Os
_chemical_formula_sum   'Sr1 Sc2 Os1'
_cell_volume   87.98
_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  0.0  1.0
  Sc  Sc1  1  0.63  0.25  0.93  1.0
  Sc  Sc2  1  0.63  0.75  0.93  1.0
  Os  Os0  1  0.26  0.0  0.0  1.0

data_SrSc2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   93.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Os
_chemical_formula_sum   'Sr1 Sc2 Os1'
_cell_volume   87.98
_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  0.0  0.0  1.0
  Sc  Sc1  1  0.93  0.63  0.25  1.0
  Sc  Sc2  1  0.93  0.63  0.75  1.0
  Os  Os3  1  -0.0  0.26  0.0  1.0

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