data_ScAl2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.42
_cell_angle_alpha   114.63
_cell_angle_beta   114.63
_cell_angle_gamma   37.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Os
_chemical_formula_sum   'Sc1 Al2 Os1'
_cell_volume   65.11
_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  Sc3  1  0.88  0.0  0.9  1.0
  Al  Al0  1  0.02  0.0  0.03  1.0
  Al  Al1  1  0.99  0.0  0.02  1.0
  Os  Os2  1  0.88  0.0  0.99  1.0

data_ScAl2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.42
_cell_length_c   5.18
_cell_angle_alpha   114.63
_cell_angle_beta   108.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Os
_chemical_formula_sum   'Sc1 Al2 Os1'
_cell_volume   65.11
_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  0.9  0.88  1.0
  Al  Al1  1  0.0  0.02  0.99  1.0
  Al  Al2  1  0.0  0.03  0.02  1.0
  Os  Os3  1  0.0  0.99  0.88  1.0

Sc Al Al Os
Sc Al Al Os 0 3 o o o 1 2 - o o 