data_LiFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   132.6
_cell_angle_beta   132.6
_cell_angle_gamma   69.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeOs2
_chemical_formula_sum   'Li1 Fe1 Os2'
_cell_volume   50.7
_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  0.0  0.76  1.0
  Os  Os2  1  0.84  0.0  0.88  1.0
  Os  Os3  1  0.0  0.84  0.88  1.0

data_LiFeOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   124.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiFeOs2
_chemical_formula_sum   'Li2 Fe2 Os4'
_cell_volume   101.4
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.76  1.0
  Os  Os2  4  0.08  0.08  0.04  1.0

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