data_MgZn3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   56.27
_cell_angle_beta   56.27
_cell_angle_gamma   56.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3Cu2
_chemical_formula_sum   'Mg1 Zn3 Cu2'
_cell_volume   92.29
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.58  0.19  1.0
  Zn  Zn4  1  0.23  0.71  0.19  1.0
  Zn  Zn5  1  0.77  0.71  0.19  1.0
  Cu  Cu0  1  0.0  0.0  0.98  1.0
  Cu  Cu1  1  0.0  0.0  0.17  1.0

data_MgZn3Cu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.23
_cell_angle_alpha   61.86
_cell_angle_beta   61.86
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3Cu2
_chemical_formula_sum   'Mg1 Zn3 Cu2'
_cell_volume   92.29
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.29  0.81  0.67  1.0
  Zn  Zn2  1  0.29  0.81  0.14  1.0
  Zn  Zn3  1  0.42  0.81  0.77  1.0
  Cu  Cu4  1  0.0  0.02  0.98  1.0
  Cu  Cu5  1  0.0  0.83  0.17  1.0

Mg Zn Zn Zn Cu Cu
Mg Zn Zn Zn Cu Cu 0 4 o o - 0 2 o - o 0 5 o o o 1 3 - o o 2 4 o + - 2 5 o + o 4 5 o o + 