data_NbCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   144.59
_cell_angle_beta   123.55
_cell_angle_gamma   68.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCu2
_chemical_formula_sum   'Nb1 Cu2'
_cell_volume   40.2
_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
  Cu  Cu0  1  0.0  0.0  0.45  1.0
  Cu  Cu1  1  0.0  0.0  0.81  1.0

data_NbCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.15
_cell_length_c   4.39
_cell_angle_alpha   118.23
_cell_angle_beta   107.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCu2
_chemical_formula_sum   'Nb1 Cu2'
_cell_volume   40.2
_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  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.45  0.45  1.0
  Cu  Cu2  1  0.0  0.81  0.81  1.0

Nb Cu Cu
Nb Cu Cu 0 2 o o - 1 2 o o o 