data_MnFe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56
_cell_length_b   4.07
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   101.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Os
_chemical_formula_sum   'Mn1 Fe2 Os1'
_cell_volume   49.92
_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
  Mn  Mn2  1  0.87  0.0  0.42  1.0
  Fe  Fe0  1  0.5  0.0  0.06  1.0
  Fe  Fe1  1  0.69  0.04  0.17  1.0
  Os  Os3  1  0.93  0.04  0.55  1.0

data_MnFe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.07
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   101.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Os
_chemical_formula_sum   'Mn1 Fe2 Os1'
_cell_volume   49.92
_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
  Mn  Mn0  1  0.87  0.0  0.42  1.0
  Fe  Fe1  1  0.5  0.0  0.06  1.0
  Fe  Fe2  1  0.69  0.04  0.17  1.0
  Os  Os3  1  0.93  0.04  0.55  1.0

Mn Fe Fe Os
Mn Fe Fe Os 0 3 o o o 1 2 o o o 
MnOsFe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MnOsFe2 cluster. Mn(1) is bonded in a distorted bent 150 degrees geometry to one Os(1) and one Fe(2) atom. The Mn(1)-Os(1) bond length is 0.68 Å. The Mn(1)-Fe(2) bond length is 1.23 Å. Os(1) is bonded in a single-bond geometry to one Mn(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Fe(2) atom. The Fe(1)-Fe(2) bond length is 0.67 Å. In the second Fe site, Fe(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one Fe(1) atom.