data_Mn2ZnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnIr
_chemical_formula_sum   'Mn2 Zn1 Ir1'
_cell_volume   52.43
_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  0.34  0.34  0.73  1.0
  Zn  Zn3  1  0.0  0.0  0.64  1.0
  Ir  Ir0  1  0.34  0.34  0.6  1.0

data_Mn2ZnIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2ZnIr
_chemical_formula_sum   'Mn4 Zn2 Ir2'
_cell_volume   104.85
_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+1/2, y+1/2, z'
  4  '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  0.34  0.0  0.73  1.0
  Zn  Zn2  2  0.0  0.0  0.64  1.0
  Ir  Ir3  2  0.34  0.0  0.6  1.0

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