data_ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   3.22
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu
_chemical_formula_sum   'Zr4 Cu4'
_cell_volume   133.54
_cell_formula_units_Z   4
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  Zr4  1  0.22  0.0  0.22  1.0
  Zr  Zr5  1  0.61  0.61  0.61  1.0
  Zr  Zr6  1  0.83  0.61  0.83  1.0
  Zr  Zr7  1  0.0  0.0  0.22  1.0
  Cu  Cu0  1  0.83  0.61  0.61  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.61  0.61  0.83  1.0
  Cu  Cu3  1  0.22  0.0  0.0  1.0

data_ZrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu
_chemical_formula_sum   'Zr4 Cu4'
_cell_volume   133.54
_cell_formula_units_Z   4
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  0.78  1.0
  Zr  Zr1  1  0.0  0.78  0.78  1.0
  Zr  Zr2  1  0.39  0.17  0.17  1.0
  Zr  Zr3  1  0.39  0.39  0.39  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.78  0.0  1.0
  Cu  Cu6  1  0.39  0.17  0.39  1.0
  Cu  Cu7  1  0.39  0.39  0.17  1.0

Zr Zr Zr Zr Cu Cu Cu Cu