data_SrFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   3.61
_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   SrFeOs2
_chemical_formula_sum   'Sr1 Fe1 Os2'
_cell_volume   72.32
_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
  Sr  Sr3  1  0.39  0.81  0.66  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.39  0.81  0.1  1.0
  Os  Os2  1  0.0  0.0  0.27  1.0

data_SrFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   3.61
_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   SrFeOs2
_chemical_formula_sum   'Sr1 Fe1 Os2'
_cell_volume   72.32
_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
  Sr  Sr0  1  0.39  0.81  0.66  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.27  1.0
  Os  Os3  1  0.39  0.81  0.1  1.0

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