data_Sc2TiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   2.94
_cell_angle_alpha   100.0
_cell_angle_beta   100.0
_cell_angle_gamma   116.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiOs
_chemical_formula_sum   'Sc2 Ti1 Os1'
_cell_volume   71.51
_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
  Sc  Sc1  1  0.94  0.73  0.39  1.0
  Sc  Sc2  1  0.94  0.27  0.39  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.83  0.0  0.0  1.0

data_Sc2TiOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   116.09
_cell_angle_beta   100.0
_cell_angle_gamma   100.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiOs
_chemical_formula_sum   'Sc2 Ti1 Os1'
_cell_volume   71.51
_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
  Sc  Sc0  1  0.39  0.94  0.27  1.0
  Sc  Sc1  1  0.39  0.94  0.73  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.83  0.0  1.0

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