data_Mg2ZnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7
_cell_length_b   7.64
_cell_length_c   2.81
_cell_angle_alpha   80.53
_cell_angle_beta   78.39
_cell_angle_gamma   21.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnCu2
_chemical_formula_sum   'Mg2 Zn1 Cu2'
_cell_volume   58.03
_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  0.88  0.08  0.17  1.0
  Mg  Mg3  1  0.88  0.08  0.64  1.0
  Zn  Zn4  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.94  0.04  0.7  1.0
  Cu  Cu1  1  0.82  0.13  0.11  1.0

data_Mg2ZnCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   7.64
_cell_angle_alpha   99.47
_cell_angle_beta   99.47
_cell_angle_gamma   95.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnCu2
_chemical_formula_sum   'Mg2 Zn1 Cu2'
_cell_volume   58.03
_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  0.88  0.36  0.96  1.0
  Mg  Mg1  1  0.88  0.83  0.96  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.82  0.89  0.94  1.0
  Cu  Cu4  1  0.94  0.3  0.98  1.0

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