data_Mn2Ir2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   140.81
_cell_angle_beta   140.81
_cell_angle_gamma   56.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Ir2Pd
_chemical_formula_sum   'Mn2 Ir2 Pd1'
_cell_volume   72.95
_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  Mn2  1  0.0  0.0  0.98  1.0
  Mn  Mn3  1  0.0  0.0  0.04  1.0
  Ir  Ir0  1  0.0  0.91  0.5  1.0
  Ir  Ir1  1  0.91  0.0  0.5  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0

data_Mn2Ir2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   118.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2Ir2Pd
_chemical_formula_sum   'Mn4 Ir4 Pd2'
_cell_volume   145.89
_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  0.04  0.0  0.04  1.0
  Mn  Mn1  2  0.48  0.5  0.98  1.0
  Ir  Ir2  4  0.05  0.45  0.6  1.0
  Pd  Pd3  2  0.0  0.0  0.0  1.0

Mn Mn Ir Ir Pd
Mn Mn Ir Ir Pd 0 4 o o + 1 4 o o o 2 3 - + o 