data_ZrCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu3
_chemical_formula_sum   'Zr2 Cu6'
_cell_volume   117.56
_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  0.83  0.63  0.18  1.0
  Zr  Zr1  1  0.0  0.27  0.06  1.0
  Cu  Cu2  1  0.28  0.74  0.06  1.0
  Cu  Cu3  1  0.37  0.74  0.06  1.0
  Cu  Cu4  1  0.83  0.42  0.06  1.0
  Cu  Cu5  1  0.54  0.16  0.18  1.0
  Cu  Cu6  1  0.46  0.16  0.18  1.0
  Cu  Cu7  1  0.0  0.48  0.18  1.0

data_ZrCu3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.24
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrCu3
_chemical_formula_sum   'Zr2 Cu6'
_cell_volume   117.56
_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  0.06  0.41  0.18  1.0
  Cu  Cu1  2  0.06  0.04  0.71  1.0
  Cu  Cu2  2  0.06  0.13  0.71  1.0
  Cu  Cu3  2  0.06  0.59  0.03  1.0

Zr Zr Cu Cu Cu Cu Cu Cu