data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.42
_cell_length_b   10.42
_cell_length_c   10.42
_cell_angle_alpha   163.17
_cell_angle_beta   34.05
_cell_angle_gamma   150.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr6 Cu2'
_cell_volume   160.5
_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  Zr2  1  0.53  0.53  0.64  1.0
  Zr  Zr3  1  0.0  0.43  0.0  1.0
  Zr  Zr4  1  0.0  0.0  0.52  1.0
  Zr  Zr5  1  0.53  0.98  0.88  1.0
  Zr  Zr6  1  0.53  0.0  0.88  1.0
  Zr  Zr7  1  0.0  0.98  0.52  1.0
  Cu  Cu0  1  0.0  0.45  0.0  1.0
  Cu  Cu1  1  0.0  0.47  0.0  1.0

data_Zr3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.28
_cell_length_c   10.42
_cell_angle_alpha   104.69
_cell_angle_beta   98.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr6 Cu2'
_cell_volume   160.5
_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  Zr0  1  0.0  0.48  0.48  1.0
  Zr  Zr1  1  0.0  0.89  0.36  1.0
  Zr  Zr2  1  0.43  0.43  0.43  1.0
  Zr  Zr3  1  0.46  0.1  0.58  1.0
  Zr  Zr4  1  0.48  0.12  0.59  1.0
  Zr  Zr5  1  0.98  0.46  0.46  1.0
  Cu  Cu6  1  0.45  0.45  0.45  1.0
  Cu  Cu7  1  0.47  0.47  0.47  1.0

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