data_Mg2ZnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   144.87
_cell_angle_beta   129.9
_cell_angle_gamma   62.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnCu
_chemical_formula_sum   'Mg2 Zn1 Cu1'
_cell_volume   67.87
_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  Mg1  1  0.62  0.0  0.19  1.0
  Mg  Mg2  1  0.0  0.0  0.79  1.0
  Zn  Zn3  1  0.62  0.0  0.36  1.0
  Cu  Cu0  1  0.0  0.0  0.44  1.0

data_Mg2ZnCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.55
_cell_length_c   5.38
_cell_angle_alpha   115.05
_cell_angle_beta   107.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnCu
_chemical_formula_sum   'Mg2 Zn1 Cu1'
_cell_volume   67.87
_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  0.21  0.21  0.21  1.0
  Mg  Mg1  1  0.43  0.81  0.43  1.0
  Zn  Zn2  1  0.26  0.64  0.26  1.0
  Cu  Cu3  1  0.56  0.56  0.56  1.0

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