data_Fe2ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   131.82
_cell_angle_beta   131.82
_cell_angle_gamma   70.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReOs
_chemical_formula_sum   'Fe2 Re1 Os1'
_cell_volume   50.61
_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  0.0  0.85  0.85  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.7  1.0
  Os  Os2  1  0.85  0.0  0.85  1.0

data_Fe2ReOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   4.53
_cell_angle_alpha   114.09
_cell_angle_beta   114.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReOs
_chemical_formula_sum   'Fe2 Re1 Os1'
_cell_volume   50.61
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  1.0  0.85  1.0  1.0
  Re  Re2  1  0.3  0.0  0.3  1.0
  Os  Os3  1  0.15  0.0  1.0  1.0

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