data_Zr5Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82
_cell_length_b   9.82
_cell_length_c   2.88
_cell_angle_alpha   95.6
_cell_angle_beta   95.6
_cell_angle_gamma   145.95
_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  0.83  0.65  0.36  1.0
  Zr  Zr4  1  0.96  0.35  0.36  1.0
  Zr  Zr5  1  0.96  0.65  0.36  1.0
  Zr  Zr6  1  0.88  0.0  0.0  1.0
  Zr  Zr7  1  0.83  0.35  0.36  1.0
  Cu  Cu0  1  0.88  0.3  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.88  0.7  0.0  1.0

data_Zr5Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.51
_cell_length_c   9.82
_cell_angle_alpha   104.76
_cell_angle_beta   95.6
_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  0.88  1.0
  Zr  Zr1  1  0.01  0.65  0.49  1.0
  Zr  Zr2  1  0.01  0.65  0.61  1.0
  Zr  Zr3  1  0.7  0.35  0.18  1.0
  Zr  Zr4  1  0.7  0.35  0.31  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0
  Cu  Cu6  1  0.3  0.3  0.18  1.0
  Cu  Cu7  1  0.7  0.7  0.57  1.0

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