data_Zr3Al2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al2Cu3
_chemical_formula_sum   'Zr3 Al2 Cu3'
_cell_volume   137.78
_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  0.31  0.0  0.99  1.0
  Zr  Zr6  1  0.85  0.0  0.99  1.0
  Zr  Zr7  1  0.01  0.47  0.99  1.0
  Al  Al0  1  0.0  0.65  0.0  1.0
  Al  Al1  1  0.16  0.82  0.0  1.0
  Cu  Cu2  1  0.83  0.0  0.0  1.0
  Cu  Cu3  1  0.58  0.19  0.0  1.0
  Cu  Cu4  1  0.74  0.29  0.0  1.0

data_Zr3Al2Cu3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.32
_cell_length_b   3.98
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr3Al2Cu3
_chemical_formula_sum   'Zr3 Al2 Cu3'
_cell_volume   137.78
_cell_formula_units_Z   1
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  1  0.01  0.0  0.47  1.0
  Zr  Zr1  1  0.31  0.0  0.0  1.0
  Zr  Zr2  1  0.85  0.0  0.0  1.0
  Al  Al3  1  0.0  0.0  0.65  1.0
  Al  Al4  1  0.16  0.0  0.82  1.0
  Cu  Cu5  1  0.58  0.0  0.19  1.0
  Cu  Cu6  1  0.74  0.0  0.29  1.0
  Cu  Cu7  1  0.83  0.0  0.0  1.0

Zr Zr Zr Al Al Cu Cu Cu