data_Fe4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   99.6
_cell_angle_beta   99.6
_cell_angle_gamma   131.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Os
_chemical_formula_sum   'Fe4 Os1'
_cell_volume   58.38
_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
  Fe  Fe0  1  0.13  0.42  0.0  1.0
  Fe  Fe1  1  0.57  0.71  0.8  1.0
  Fe  Fe2  1  0.71  0.43  0.8  1.0
  Fe  Fe3  1  0.28  0.13  0.0  1.0
  Os  Os4  1  0.0  0.0  0.0  1.0

data_Fe4Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   80.4
_cell_angle_beta   65.9
_cell_angle_gamma   65.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Os
_chemical_formula_sum   'Fe4 Os1'
_cell_volume   58.38
_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
  Fe  Fe0  1  0.13  -0.0  0.14  1.0
  Fe  Fe1  1  0.42  -0.0  0.71  1.0
  Fe  Fe2  1  0.63  0.8  0.29  1.0
  Fe  Fe3  1  0.91  0.8  0.86  1.0
  Os  Os4  1  0.0  0.0  0.0  1.0

Fe Fe Fe Fe Os
Fe Fe Fe Fe Os 0 4 o o o 0 3 o o o 0 2 - o - 1 4 + + + 1 2 o o o 2 3 o o + 2 3 + + + 2 4 + + + 3 4 o o o 