data_Mg2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   2.76
_cell_angle_alpha   101.75
_cell_angle_beta   101.75
_cell_angle_gamma   116.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeIr
_chemical_formula_sum   'Mg2 Fe1 Ir1'
_cell_volume   58.85
_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
  Mg  Mg2  1  0.81  0.15  0.27  1.0
  Mg  Mg3  1  0.81  0.85  0.27  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.68  0.0  0.0  1.0

data_Mg2FeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.0
_cell_length_c   5.07
_cell_angle_alpha   117.09
_cell_angle_beta   101.75
_cell_angle_gamma   97.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeIr
_chemical_formula_sum   'Mg2 Fe1 Ir1'
_cell_volume   58.85
_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
  Mg  Mg0  1  0.12  0.85  0.66  1.0
  Mg  Mg1  1  0.43  0.15  0.96  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  -0.0  0.0  0.68  1.0

Mg Mg Fe Ir