data_MgZnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   7.51
_cell_angle_alpha   156.1
_cell_angle_beta   145.18
_cell_angle_gamma   42.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnCu
_chemical_formula_sum   'Mg2 Zn2 Cu2'
_cell_volume   97.73
_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  Mg2  1  0.0  0.0  0.54  1.0
  Mg  Mg3  1  0.0  0.0  0.45  1.0
  Zn  Zn4  1  0.0  0.0  0.74  1.0
  Zn  Zn5  1  0.0  0.0  0.25  1.0
  Cu  Cu0  1  0.0  0.25  0.26  1.0
  Cu  Cu1  1  0.55  0.0  0.73  1.0

data_MgZnCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.49
_cell_length_c   7.51
_cell_angle_alpha   107.41
_cell_angle_beta   101.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnCu
_chemical_formula_sum   'Mg2 Zn2 Cu2'
_cell_volume   97.73
_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  0.46  0.46  0.46  1.0
  Mg  Mg1  1  0.55  0.55  0.55  1.0
  Zn  Zn2  1  0.26  0.26  0.26  1.0
  Zn  Zn3  1  0.75  0.75  0.75  1.0
  Cu  Cu4  1  0.74  0.98  0.98  1.0
  Cu  Cu5  1  0.82  0.27  0.82  1.0

Mg Mg Zn Zn Cu Cu
Mg Mg Zn Zn Cu Cu 0 1 o o o 0 2 o o o 1 3 o o o 3 4 o o o 3 5 o o o 3 5 - o - 4 5 - o - 