data_ScTi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   2.88
_cell_angle_alpha   100.57
_cell_angle_beta   100.57
_cell_angle_gamma   117.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Os
_chemical_formula_sum   'Sc1 Ti2 Os1'
_cell_volume   66.72
_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  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.86  0.26  0.35  1.0
  Ti  Ti3  1  0.86  0.74  0.35  1.0
  Os  Os0  1  0.74  0.0  0.0  1.0

data_ScTi2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.22
_cell_length_c   5.28
_cell_angle_alpha   116.38
_cell_angle_beta   100.57
_cell_angle_gamma   100.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Os
_chemical_formula_sum   'Sc1 Ti2 Os1'
_cell_volume   66.72
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.09  0.74  0.6  1.0
  Ti  Ti2  1  0.61  0.26  0.12  1.0
  Os  Os3  1  -0.0  0.0  0.74  1.0

Sc Ti Ti Os