data_Mn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   6.08
_cell_angle_alpha   103.23
_cell_angle_beta   103.23
_cell_angle_gamma   31.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Ir
_chemical_formula_sum   'Mn4 Ir2'
_cell_volume   72.3
_cell_formula_units_Z   2
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  0.27  0.0  0.1  1.0
  Mn  Mn3  1  0.6  0.0  0.07  1.0
  Mn  Mn4  1  0.3  0.0  0.84  1.0
  Mn  Mn5  1  0.63  0.0  0.81  1.0
  Ir  Ir0  1  0.11  0.0  0.71  1.0
  Ir  Ir1  1  0.78  0.0  0.19  1.0

data_Mn2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.62
_cell_length_b   4.85
_cell_length_c   6.08
_cell_angle_alpha   103.23
_cell_angle_beta   90.0
_cell_angle_gamma   105.67
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mn2Ir
_chemical_formula_sum   'Mn4 Ir2'
_cell_volume   72.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.32  0.15  1.0
  Mn  Mn1  2  0.0  0.35  0.89  1.0
  Ir  Ir2  2  0.0  0.16  0.76  1.0

Mn Mn Mn Mn Ir Ir