data_Fe2MoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   2.62
_cell_angle_alpha   99.44
_cell_angle_beta   99.44
_cell_angle_gamma   117.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2MoOs
_chemical_formula_sum   'Fe2 Mo1 Os1'
_cell_volume   54.79
_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  0.89  0.88  0.24  1.0
  Fe  Fe1  1  0.89  0.12  0.24  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.6  0.0  0.0  1.0

data_Fe2MoOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   117.03
_cell_angle_beta   99.44
_cell_angle_gamma   99.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2MoOs
_chemical_formula_sum   'Fe2 Mo1 Os1'
_cell_volume   54.79
_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  0.24  0.89  0.88  1.0
  Fe  Fe1  1  0.24  0.89  0.12  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.6  0.0  1.0

Fe Fe Mo Os
Fe Fe Mo Os 0 1 o + o 0 2 + + o 1 3 o o o 1 2 + o o 