data_ZrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   57.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2
_chemical_formula_sum   'Zr2 Cu4'
_cell_volume   93.93
_cell_formula_units_Z   2
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  0.3  0.25  0.48  1.0
  Zr  Zr5  1  0.3  0.75  0.16  1.0
  Cu  Cu0  1  0.74  0.98  0.48  1.0
  Cu  Cu1  1  0.86  0.02  0.16  1.0
  Cu  Cu2  1  0.86  0.98  0.48  1.0
  Cu  Cu3  1  0.74  0.02  0.16  1.0

data_ZrCu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.64
_cell_length_b   4.71
_cell_length_c   4.9
_cell_angle_alpha   118.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrCu2
_chemical_formula_sum   'Zr2 Cu4'
_cell_volume   93.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.34  0.75  0.25  1.0
  Cu  Cu1  2  0.34  0.02  0.08  1.0
  Cu  Cu2  2  0.34  0.02  0.96  1.0

Zr Zr Cu Cu Cu Cu
Zr Zr Cu Cu Cu Cu 0 2 o - o 1 3 - + o 2 4 o o o 3 5 o o o 