data_LiFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   130.8
_cell_angle_beta   130.8
_cell_angle_gamma   72.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeOs2
_chemical_formula_sum   'Li1 Fe1 Os2'
_cell_volume   52.63
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.89  0.84  1.0
  Os  Os2  1  0.89  0.0  0.84  1.0
  Os  Os3  1  0.0  0.0  0.67  1.0

data_LiFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   4.55
_cell_angle_alpha   114.6
_cell_angle_beta   114.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeOs2
_chemical_formula_sum   'Li1 Fe1 Os2'
_cell_volume   52.63
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.05  0.89  0.05  1.0
  Os  Os2  1  0.16  0.0  0.05  1.0
  Os  Os3  1  0.33  0.0  0.33  1.0

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