data_Mn2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46
_cell_length_b   8.46
_cell_length_c   8.46
_cell_angle_alpha   17.76
_cell_angle_beta   17.76
_cell_angle_gamma   17.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NiIr
_chemical_formula_sum   'Mn2 Ni1 Ir1'
_cell_volume   49.12
_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  0.67  1.0
  Mn  Mn2  1  0.0  0.0  0.3  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.48  1.0

data_Mn2NiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   2.61
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2NiIr
_chemical_formula_sum   'Mn4 Ni2 Ir2'
_cell_volume   98.23
_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  0.33  1.0
  Mn  Mn1  2  0.0  0.0  0.7  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.52  1.0

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