data_ZrCu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu5
_chemical_formula_sum   'Zr1 Cu5'
_cell_volume   83.99
_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  Zr5  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.21  0.1  0.06  1.0
  Cu  Cu1  1  0.43  0.4  0.0  1.0
  Cu  Cu2  1  0.79  0.1  0.06  1.0
  Cu  Cu3  1  0.43  0.0  0.06  1.0
  Cu  Cu4  1  0.0  0.8  0.0  1.0

data_ZrCu5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu5
_chemical_formula_sum   'Zr1 Cu5'
_cell_volume   83.99
_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  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.8  1.0
  Cu  Cu2  1  0.0  0.43  0.4  1.0
  Cu  Cu3  1  0.06  0.21  0.1  1.0
  Cu  Cu4  1  0.06  0.43  0.0  1.0
  Cu  Cu5  1  0.06  0.79  0.1  1.0

Zr Cu Cu Cu Cu Cu