data_Mn3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   2.6
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Ir
_chemical_formula_sum   'Mn3 Ir1'
_cell_volume   47.49
_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  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.5  0.16  1.0
  Mn  Mn3  1  0.0  0.5  0.93  1.0
  Ir  Ir0  1  0.0  0.0  0.05  1.0

data_Mn3Ir
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   2.6
_cell_length_b   4.51
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Mn3Ir
_chemical_formula_sum   'Mn6 Ir2'
_cell_volume   94.99
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.5  0.07  1.0
  Mn  Mn2  2  0.0  0.5  0.84  1.0
  Ir  Ir3  2  0.0  0.0  0.95  1.0

Mn Mn Mn Ir
Mn Mn Mn Ir 0 3 o o o 0 1 o - o 0 1 o o o 0 2 o - - 0 2 o o - 1 3 o + o 1 3 o o o 1 2 o o - 2 3 o + + 2 3 o o + 