data_NbAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.9
_cell_angle_alpha   103.77
_cell_angle_beta   103.77
_cell_angle_gamma   34.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCu2
_chemical_formula_sum   'Nb1 Al1 Cu2'
_cell_volume   58.86
_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  Nb3  1  0.86  0.0  0.43  1.0
  Al  Al0  1  0.38  0.0  0.01  1.0
  Cu  Cu1  1  0.01  0.0  0.04  1.0
  Cu  Cu2  1  0.42  0.0  0.64  1.0

data_NbAlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.71
_cell_length_c   4.9
_cell_angle_alpha   103.77
_cell_angle_beta   90.0
_cell_angle_gamma   107.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCu2
_chemical_formula_sum   'Nb1 Al1 Cu2'
_cell_volume   58.86
_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  0.14  0.57  1.0
  Al  Al1  1  0.0  0.62  0.99  1.0
  Cu  Cu2  1  0.0  0.58  0.36  1.0
  Cu  Cu3  1  0.0  0.99  0.96  1.0

Nb Al Cu Cu
Nb Al Cu Cu 0 1 o o o 0 3 o o o 0 3 + o o 0 0 + - o 0 2 + o o 0 2 + o + 1 2 o o o 1 3 o o - 