data_Mg(ZnCu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   111.82
_cell_angle_beta   111.82
_cell_angle_gamma   104.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(ZnCu2)2
_chemical_formula_sum   'Mg2 Zn4 Cu8'
_cell_volume   207.18
_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  Mg8  1  0.0  0.0  0.91  1.0
  Mg  Mg9  1  0.0  0.0  0.97  1.0
  Zn  Zn10  1  0.1  0.73  0.0  1.0
  Zn  Zn11  1  0.52  0.9  0.94  1.0
  Zn  Zn12  1  0.1  0.52  0.94  1.0
  Zn  Zn13  1  0.52  0.1  0.0  1.0
  Cu  Cu0  1  0.06  0.69  0.62  1.0
  Cu  Cu1  1  0.94  0.56  0.62  1.0
  Cu  Cu2  1  0.69  0.94  0.62  1.0
  Cu  Cu3  1  0.56  0.06  0.62  1.0
  Cu  Cu4  1  0.06  0.56  0.32  1.0
  Cu  Cu5  1  0.94  0.69  0.32  1.0
  Cu  Cu6  1  0.69  0.06  0.32  1.0
  Cu  Cu7  1  0.56  0.94  0.32  1.0

data_Mg(ZnCu2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   104.86
_cell_angle_beta   111.82
_cell_angle_gamma   111.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(ZnCu2)2
_chemical_formula_sum   'Mg2 Zn4 Cu8'
_cell_volume   207.18
_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  0.91  0.91  0.91  1.0
  Mg  Mg1  1  0.97  0.97  0.97  1.0
  Zn  Zn2  1  -0.0  0.48  0.9  1.0
  Zn  Zn3  1  -0.0  0.9  0.27  1.0
  Zn  Zn4  1  0.94  0.42  0.05  1.0
  Zn  Zn5  1  0.94  0.84  0.42  1.0
  Cu  Cu6  1  0.32  0.76  0.39  1.0
  Cu  Cu7  1  0.32  0.26  0.76  1.0
  Cu  Cu8  1  0.32  0.39  0.64  1.0
  Cu  Cu9  1  0.32  0.64  0.26  1.0
  Cu  Cu10  1  0.62  0.06  0.56  1.0
  Cu  Cu11  1  0.62  0.56  0.93  1.0
  Cu  Cu12  1  0.62  0.68  0.06  1.0
  Cu  Cu13  1  0.62  0.93  0.68  1.0

Mg Mg Zn Zn Zn Zn Cu Cu Cu Cu Cu Cu Cu Cu