data_Mg8ZnCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.9
_cell_length_b   7.9
_cell_length_c   7.9
_cell_angle_alpha   93.99
_cell_angle_beta   93.99
_cell_angle_gamma   149.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg8ZnCu4
_chemical_formula_sum   'Mg8 Zn1 Cu4'
_cell_volume   241.87
_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  Mg4  1  0.74  0.93  0.08  1.0
  Mg  Mg5  1  0.65  0.46  0.0  1.0
  Mg  Mg6  1  0.46  0.12  0.0  1.0
  Mg  Mg7  1  0.93  0.26  0.08  1.0
  Mg  Mg8  1  0.68  0.64  0.0  1.0
  Mg  Mg9  1  0.71  0.75  0.08  1.0
  Mg  Mg10  1  0.75  0.29  0.08  1.0
  Mg  Mg11  1  0.64  0.09  0.0  1.0
  Zn  Zn12  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.65  0.35  0.08  1.0
  Cu  Cu1  1  0.73  0.04  0.0  1.0
  Cu  Cu2  1  0.04  0.04  0.0  1.0
  Cu  Cu3  1  0.35  0.35  0.08  1.0

data_Mg8ZnCu4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   7.9
_cell_length_c   7.9
_cell_angle_alpha   86.01
_cell_angle_beta   74.7
_cell_angle_gamma   74.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg8ZnCu4
_chemical_formula_sum   'Mg8 Zn1 Cu4'
_cell_volume   241.87
_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  0.09  0.0  0.54  1.0
  Mg  Mg1  1  0.12  0.0  0.33  1.0
  Mg  Mg2  1  0.18  0.08  0.67  1.0
  Mg  Mg3  1  0.21  0.08  0.46  1.0
  Mg  Mg4  1  0.46  0.0  0.2  1.0
  Mg  Mg5  1  0.64  0.0  0.04  1.0
  Mg  Mg6  1  0.67  0.08  0.96  1.0
  Mg  Mg7  1  0.85  0.08  0.8  1.0
  Zn  Zn8  1  0.0  0.0  0.0  1.0
  Cu  Cu9  1  0.04  0.0  0.0  1.0
  Cu  Cu10  1  0.04  0.0  0.69  1.0
  Cu  Cu11  1  0.26  0.08  0.31  1.0
  Cu  Cu12  1  0.26  0.08  1.0  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Zn Cu Cu Cu Cu
Mg Mg Mg Mg Mg Mg Mg Mg Zn Cu Cu Cu Cu 0 10 o + o 0 5 o o o 1 4 o o o 1 9 o o o 2 9 o o o 3 10 o o o 4 5 o o o 6 9 o o o 6 7 o o o 7 10 o o o 8 11 o o o 8 12 o o o 11 12 o o o 