data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   19.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_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  Zr2  1  0.53  0.88  0.74  1.0
  Zr  Zr3  1  0.53  0.88  0.72  1.0
  Zr  Zr4  1  0.53  0.88  0.7  1.0
  Zr  Zr5  1  0.0  0.76  0.23  1.0
  Zr  Zr6  1  0.0  0.76  0.21  1.0
  Zr  Zr7  1  0.0  0.76  0.19  1.0
  Cu  Cu0  1  0.53  0.88  0.68  1.0
  Cu  Cu1  1  0.0  0.76  0.25  1.0

data_Zr3Cu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   19.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_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'
  2  '-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  2  0.26  0.56  0.24  1.0
  Zr  Zr1  2  0.26  0.56  0.25  1.0
  Zr  Zr2  2  0.26  0.56  0.27  1.0
  Cu  Cu3  2  0.26  0.56  0.22  1.0

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