data_Zr2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   2.72
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   37.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cu3
_chemical_formula_sum   'Zr2 Cu3'
_cell_volume   77.4
_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  0.28  0.0  0.54  1.0
  Zr  Zr4  1  0.28  0.0  0.15  1.0
  Cu  Cu0  1  0.62  0.0  0.08  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.95  0.0  0.62  1.0

data_Zr2Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.44
_cell_length_c   6.84
_cell_angle_alpha   108.93
_cell_angle_beta   97.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cu3
_chemical_formula_sum   'Zr2 Cu3'
_cell_volume   77.4
_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  0.46  0.0  0.72  1.0
  Zr  Zr1  1  0.85  0.0  0.72  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.38  0.0  0.05  1.0
  Cu  Cu4  1  0.92  0.0  0.38  1.0

Zr Zr Cu Cu Cu