data_Mn2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   132.06
_cell_angle_beta   132.06
_cell_angle_gamma   70.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeIr
_chemical_formula_sum   'Mn2 Fe1 Ir1'
_cell_volume   46.56
_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  0.0  0.79  0.81  1.0
  Mn  Mn3  1  0.79  0.0  0.81  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.62  1.0

data_Mn2FeIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   125.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2FeIr
_chemical_formula_sum   'Mn4 Fe2 Ir2'
_cell_volume   93.12
_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
  Mn  Mn0  4  0.1  0.1  0.01  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.62  1.0

Mn Mn Fe Ir