data_ZrNbCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbCu2
_chemical_formula_sum   'Zr1 Nb1 Cu2'
_cell_volume   64.61
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.86  0.0  0.0  1.0
  Cu  Cu0  1  0.43  0.96  0.44  1.0
  Cu  Cu1  1  0.43  0.04  0.44  1.0

data_ZrNbCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   107.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbCu2
_chemical_formula_sum   'Zr1 Nb1 Cu2'
_cell_volume   64.61
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.86  0.0  1.0
  Cu  Cu2  1  0.44  0.43  0.04  1.0
  Cu  Cu3  1  0.44  0.43  0.96  1.0

Zr Nb Cu Cu