data_ScFe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Os
_chemical_formula_sum   'Sc1 Fe2 Os1'
_cell_volume   55.03
_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  0.38  0.38  0.98  1.0
  Fe  Fe1  1  0.38  0.38  0.23  1.0
  Os  Os2  1  0.0  0.0  0.61  1.0

data_ScFe2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScFe2Os
_chemical_formula_sum   'Sc2 Fe4 Os2'
_cell_volume   110.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.38  0.0  0.23  1.0
  Fe  Fe2  2  0.38  0.0  0.98  1.0
  Os  Os3  2  0.0  0.0  0.61  1.0

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