data_MnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   7.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnIr2
_chemical_formula_sum   'Mn8 Ir16'
_cell_volume   340.88
_cell_formula_units_Z   8
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  Mn16  1  0.1  0.1  0.1  1.0
  Mn  Mn17  1  0.54  0.54  0.1  1.0
  Mn  Mn18  1  0.54  0.1  0.54  1.0
  Mn  Mn19  1  0.1  0.54  0.54  1.0
  Mn  Mn20  1  0.76  0.76  0.76  1.0
  Mn  Mn21  1  0.32  0.32  0.76  1.0
  Mn  Mn22  1  0.32  0.76  0.32  1.0
  Mn  Mn23  1  0.76  0.32  0.32  1.0
  Ir  Ir0  1  0.39  0.16  0.16  1.0
  Ir  Ir1  1  0.16  0.39  0.16  1.0
  Ir  Ir2  1  0.16  0.16  0.39  1.0
  Ir  Ir3  1  0.39  0.39  0.39  1.0
  Ir  Ir4  1  0.54  0.54  0.63  1.0
  Ir  Ir5  1  0.54  0.63  0.54  1.0
  Ir  Ir6  1  0.63  0.54  0.54  1.0
  Ir  Ir7  1  0.46  0.54  0.54  1.0
  Ir  Ir8  1  0.54  0.46  0.54  1.0
  Ir  Ir9  1  0.54  0.54  0.46  1.0
  Ir  Ir10  1  0.32  0.32  0.23  1.0
  Ir  Ir11  1  0.32  0.23  0.32  1.0
  Ir  Ir12  1  0.23  0.32  0.32  1.0
  Ir  Ir13  1  0.4  0.32  0.32  1.0
  Ir  Ir14  1  0.32  0.4  0.32  1.0
  Ir  Ir15  1  0.32  0.32  0.4  1.0

data_MnIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   19.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnIr2
_chemical_formula_sum   'Mn24 Ir48'
_cell_volume   1022.64
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.04  0.52  0.2  1.0
  Mn  Mn1  9  0.19  0.37  0.28  1.0
  Mn  Mn2  3  0.0  0.0  0.24  1.0
  Mn  Mn3  3  0.0  0.0  0.9  1.0
  Ir  Ir4  9  0.03  0.05  0.43  1.0
  Ir  Ir5  9  0.03  0.05  0.66  1.0
  Ir  Ir6  9  0.05  0.03  0.71  1.0
  Ir  Ir7  9  0.05  0.03  0.48  1.0
  Ir  Ir8  9  0.08  0.15  0.77  1.0
  Ir  Ir9  3  0.0  0.0  0.61  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir