data_Zr3Cu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   86.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu5
_chemical_formula_sum   'Zr3 Cu5'
_cell_volume   121.54
_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  Zr5  1  0.39  0.0  0.22  1.0
  Zr  Zr6  1  0.39  0.73  0.62  1.0
  Zr  Zr7  1  0.39  0.27  0.62  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.82  1.0
  Cu  Cu2  1  0.39  0.0  0.41  1.0
  Cu  Cu3  1  0.0  0.27  0.21  1.0
  Cu  Cu4  1  0.0  0.73  0.21  1.0

data_Zr3Cu5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   93.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu5
_chemical_formula_sum   'Zr3 Cu5'
_cell_volume   121.54
_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  0.61  0.0  0.78  1.0
  Zr  Zr1  1  0.61  0.27  0.38  1.0
  Zr  Zr2  1  0.61  0.73  0.38  1.0
  Cu  Cu3  1  -0.0  0.27  0.79  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.0  0.18  1.0
  Cu  Cu6  1  0.0  0.73  0.79  1.0
  Cu  Cu7  1  0.61  0.0  0.59  1.0

Zr Zr Zr Cu Cu Cu Cu Cu
Zr Zr Zr Cu Cu Cu Cu Cu 0 5 o o o 0 6 + o o 0 6 o o o 0 7 + - o 0 7 o - o 1 7 o o o 1 4 o + o 1 4 + + o 1 1 + o o 1 5 o + o 2 4 o o o 2 4 + o o 2 6 o o o 2 2 + o o 2 5 o o o 3 4 o o - 3 6 o o o 3 7 o - o 5 6 + o o 5 6 o o o 5 7 o - o 