data_MnIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnIr2Pb
_chemical_formula_sum   'Mn1 Ir2 Pb1'
_cell_volume   71.14
_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  0.57  1.0
  Ir  Ir0  1  0.0  0.0  0.26  1.0
  Ir  Ir1  1  0.49  0.49  0.02  1.0
  Pb  Pb3  1  0.49  0.49  0.1  1.0

data_MnIr2Pb
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   MnIr2Pb
_chemical_formula_sum   'Mn1 Ir2 Pb1'
_cell_volume   71.14
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.0  0.57  1.0
  Ir  Ir1  1  0.0  0.0  0.26  1.0
  Ir  Ir2  1  0.5  0.5  0.02  1.0
  Pb  Pb3  1  0.5  0.5  0.1  1.0

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