data_ScFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   2.73
_cell_angle_alpha   101.76
_cell_angle_beta   101.76
_cell_angle_gamma   117.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeOs2
_chemical_formula_sum   'Sc1 Fe1 Os2'
_cell_volume   58.14
_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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.65  0.0  0.0  1.0
  Os  Os1  1  0.79  0.82  0.26  1.0
  Os  Os2  1  0.79  0.18  0.26  1.0

data_ScFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.92
_cell_length_c   5.11
_cell_angle_alpha   116.5
_cell_angle_beta   101.76
_cell_angle_gamma   97.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeOs2
_chemical_formula_sum   'Sc1 Fe1 Os2'
_cell_volume   58.14
_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
  Fe  Fe1  1  0.0  0.0  0.65  1.0
  Os  Os2  1  0.07  0.82  0.61  1.0
  Os  Os3  1  0.44  0.18  0.97  1.0

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