data_Zr5Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   9.39
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Cu3
_chemical_formula_sum   'Zr5 Cu3'
_cell_volume   146.38
_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  0.92  0.7  0.36  1.0
  Zr  Zr4  1  0.96  0.04  0.71  1.0
  Zr  Zr5  1  0.96  0.35  0.71  1.0
  Zr  Zr6  1  0.0  0.7  0.07  1.0
  Zr  Zr7  1  0.0  0.04  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.07  1.0
  Cu  Cu1  1  0.0  0.35  0.0  1.0
  Cu  Cu2  1  0.92  0.0  0.36  1.0

data_Zr5Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.51
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Cu3
_chemical_formula_sum   'Zr5 Cu3'
_cell_volume   146.38
_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  -0.0  -0.0  0.96  1.0
  Zr  Zr1  1  -0.0  0.93  0.3  1.0
  Zr  Zr2  1  0.04  0.29  0.65  1.0
  Zr  Zr3  1  0.04  0.29  0.96  1.0
  Zr  Zr4  1  0.08  0.64  0.3  1.0
  Cu  Cu5  1  -0.0  -0.0  0.65  1.0
  Cu  Cu6  1  0.0  0.93  0.0  1.0
  Cu  Cu7  1  0.08  0.64  0.0  1.0

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