data_Mg2ZnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   149.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnCu2
_chemical_formula_sum   'Mg4 Zn2 Cu4'
_cell_volume   160.74
_cell_formula_units_Z   2
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  0.01  0.85  0.62  1.0
  Mg  Mg5  1  0.01  0.15  0.94  1.0
  Mg  Mg6  1  0.01  0.1  0.81  1.0
  Mg  Mg7  1  0.01  0.9  0.49  1.0
  Zn  Zn8  1  0.01  0.43  0.29  1.0
  Zn  Zn9  1  0.01  0.57  0.97  1.0
  Cu  Cu0  1  0.01  0.31  0.99  1.0
  Cu  Cu1  1  0.01  0.69  0.31  1.0
  Cu  Cu2  1  0.01  0.78  0.96  1.0
  Cu  Cu3  1  0.01  0.22  0.64  1.0

data_Mg2ZnCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   5.36
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnCu2
_chemical_formula_sum   'Mg4 Zn2 Cu4'
_cell_volume   160.74
_cell_formula_units_Z   2
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  0.1  0.19  0.09  1.0
  Mg  Mg1  1  0.15  0.06  0.14  1.0
  Mg  Mg2  1  0.85  0.38  0.85  1.0
  Mg  Mg3  1  0.9  0.51  0.9  1.0
  Zn  Zn4  1  0.43  0.71  0.42  1.0
  Zn  Zn5  1  0.57  0.03  0.56  1.0
  Cu  Cu6  1  0.22  0.36  0.21  1.0
  Cu  Cu7  1  0.31  0.01  0.3  1.0
  Cu  Cu8  1  0.69  0.69  0.68  1.0
  Cu  Cu9  1  0.78  0.04  0.77  1.0

Mg Mg Mg Mg Zn Zn Cu Cu Cu Cu
Mg Mg Mg Mg Zn Zn Cu Cu Cu Cu 0 3 o o o 0 7 o o o 0 8 o o o 1 2 o o o 1 6 o o o 2 9 o o o 3 7 o o o 4 5 o o - 4 7 o o o 4 6 o o - 5 8 o o o 5 7 o o + 5 6 o o o 7 8 o o - 