data_Zr4AlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   17.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4AlCu2
_chemical_formula_sum   'Zr4 Al1 Cu2'
_cell_volume   141.74
_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  Zr3  1  0.0  0.0  0.14  1.0
  Zr  Zr4  1  0.0  0.0  0.92  1.0
  Zr  Zr5  1  0.0  0.76  0.41  1.0
  Zr  Zr6  1  0.0  0.76  0.3  1.0
  Al  Al0  1  0.0  0.0  0.83  1.0
  Cu  Cu1  1  0.0  0.76  0.66  1.0
  Cu  Cu2  1  0.52  0.88  0.65  1.0

data_Zr4AlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   17.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4AlCu2
_chemical_formula_sum   'Zr4 Al1 Cu2'
_cell_volume   141.74
_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  0.14  1.0
  Zr  Zr1  1  0.0  0.0  0.92  1.0
  Zr  Zr2  1  0.0  0.76  0.3  1.0
  Zr  Zr3  1  0.0  0.76  0.41  1.0
  Al  Al4  1  0.0  0.0  0.83  1.0
  Cu  Cu5  1  0.0  0.76  0.66  1.0
  Cu  Cu6  1  0.52  0.88  0.65  1.0

Zr Zr Zr Zr Al Cu Cu