data_ZrCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   4.39
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu3
_chemical_formula_sum   'Zr2 Cu6'
_cell_volume   110.11
_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  Zr6  1  0.0  0.2  0.21  1.0
  Zr  Zr7  1  0.34  0.2  0.88  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.34  0.0  0.99  1.0
  Cu  Cu2  1  0.0  0.0  0.66  1.0
  Cu  Cu3  1  0.34  0.0  0.33  1.0
  Cu  Cu4  1  0.34  0.2  0.54  1.0
  Cu  Cu5  1  0.0  0.2  0.55  1.0

data_ZrCu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.39
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu3
_chemical_formula_sum   'Zr2 Cu6'
_cell_volume   110.11
_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  0.2  0.21  1.0
  Zr  Zr1  1  0.34  0.2  0.88  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.66  1.0
  Cu  Cu4  1  0.0  0.2  0.55  1.0
  Cu  Cu5  1  0.34  0.0  0.33  1.0
  Cu  Cu6  1  0.34  0.0  0.99  1.0
  Cu  Cu7  1  0.34  0.2  0.54  1.0

Zr Zr Cu Cu Cu Cu Cu Cu