data_NbIr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   132.65
_cell_angle_beta   132.65
_cell_angle_gamma   69.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr2Pd
_chemical_formula_sum   'Nb1 Ir2 Pd1'
_cell_volume   61.55
_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
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.01  1.0
  Ir  Ir1  1  0.0  0.96  0.01  1.0
  Pd  Pd3  1  0.96  0.0  0.01  1.0

data_NbIr2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   124.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbIr2Pd
_chemical_formula_sum   'Nb2 Ir4 Pd2'
_cell_volume   123.1
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.0  0.0  0.05  1.0
  Ir  Ir2  2  0.01  0.0  0.01  1.0
  Ir  Ir3  2  0.05  0.0  0.05  1.0

Nb Ir Ir Pd
Nb Ir Ir Pd 0 1 o o o 1 2 o - o 1 3 - o o 