data_Zr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cu
_chemical_formula_sum   'Zr6 Cu3'
_cell_volume   177.56
_cell_formula_units_Z   3
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  0.03  0.68  0.94  1.0
  Zr  Zr4  1  0.83  0.76  0.0  1.0
  Zr  Zr5  1  0.94  0.0  0.94  1.0
  Zr  Zr6  1  0.66  0.61  0.94  1.0
  Zr  Zr7  1  0.34  0.0  0.0  1.0
  Zr  Zr8  1  0.46  0.53  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.19  0.94  1.0
  Cu  Cu2  1  0.63  0.1  0.94  1.0

data_Zr2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cu
_chemical_formula_sum   'Zr6 Cu3'
_cell_volume   177.56
_cell_formula_units_Z   3
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  0.83  0.76  1.0
  Zr  Zr1  1  -0.0  0.46  0.53  1.0
  Zr  Zr2  1  0.0  0.34  0.0  1.0
  Zr  Zr3  1  0.94  0.03  0.68  1.0
  Zr  Zr4  1  0.94  0.66  0.61  1.0
  Zr  Zr5  1  0.94  0.94  0.0  1.0
  Cu  Cu6  1  0.0  0.0  0.0  1.0
  Cu  Cu7  1  0.94  0.0  0.19  1.0
  Cu  Cu8  1  0.94  0.63  0.1  1.0

Zr Zr Zr Zr Zr Zr Cu Cu Cu