data_MnIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   5.44
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnIr3
_chemical_formula_sum   'Mn2 Ir6'
_cell_volume   111.31
_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  Mn6  1  0.0  0.0  0.57  1.0
  Mn  Mn7  1  0.17  0.72  0.15  1.0
  Ir  Ir0  1  0.17  0.0  0.12  1.0
  Ir  Ir1  1  0.0  0.36  0.92  1.0
  Ir  Ir2  1  0.17  0.35  0.8  1.0
  Ir  Ir3  1  0.0  0.72  0.6  1.0
  Ir  Ir4  1  0.0  0.07  0.92  1.0
  Ir  Ir5  1  0.17  0.08  0.8  1.0

data_MnIr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.72
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnIr3
_chemical_formula_sum   'Mn2 Ir6'
_cell_volume   111.31
_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  Mn0  1  0.0  0.43  0.0  1.0
  Mn  Mn1  1  0.83  0.85  0.28  1.0
  Ir  Ir2  1  0.0  0.08  0.64  1.0
  Ir  Ir3  1  0.0  0.08  0.93  1.0
  Ir  Ir4  1  0.0  0.4  0.28  1.0
  Ir  Ir5  1  0.83  0.2  0.65  1.0
  Ir  Ir6  1  0.83  0.2  0.92  1.0
  Ir  Ir7  1  0.83  0.88  0.0  1.0

Mn Mn Ir Ir Ir Ir Ir Ir
Mn Mn Ir Ir Ir Ir Ir Ir 0 5 o - o 0 7 o o o 0 6 o o o 1 2 o + o 2 6 o o - 2 7 o o - 3 4 o o o 6 7 o o o 