data_Nb2CuPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.26
_cell_angle_alpha   104.73
_cell_angle_beta   104.73
_cell_angle_gamma   36.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CuPd
_chemical_formula_sum   'Nb2 Cu1 Pd1'
_cell_volume   60.73
_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  Nb1  1  0.79  0.0  0.02  1.0
  Nb  Nb2  1  0.5  0.0  0.08  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.14  0.0  0.05  1.0

data_Nb2CuPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.26
_cell_length_c   4.97
_cell_angle_alpha   104.73
_cell_angle_beta   108.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CuPd
_chemical_formula_sum   'Nb2 Cu1 Pd1'
_cell_volume   60.73
_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  Nb0  1  0.0  0.02  0.79  1.0
  Nb  Nb1  1  0.0  0.08  0.5  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.05  0.14  1.0

Nb Nb Cu Pd
Nb Nb Cu Pd 0 2 + o o 0 1 o o o 1 3 o o o 2 3 o o o 