data_MgZnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   142.86
_cell_angle_beta   142.86
_cell_angle_gamma   53.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnCu2
_chemical_formula_sum   'Mg2 Zn2 Cu4'
_cell_volume   114.9
_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  0.0  0.17  0.04  1.0
  Mg  Mg5  1  0.17  0.0  0.04  1.0
  Zn  Zn6  1  0.0  0.0  0.86  1.0
  Zn  Zn7  1  0.0  0.0  0.32  1.0
  Cu  Cu0  1  0.17  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.17  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.42  1.0
  Cu  Cu3  1  0.0  0.0  0.76  1.0

data_MgZnCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   116.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZnCu2
_chemical_formula_sum   'Mg4 Zn4 Cu8'
_cell_volume   229.81
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.46  0.41  0.87  1.0
  Zn  Zn1  2  0.32  0.0  0.32  1.0
  Zn  Zn2  2  0.36  0.5  0.86  1.0
  Cu  Cu3  4  0.41  0.41  0.83  1.0
  Cu  Cu4  2  0.26  0.5  0.76  1.0
  Cu  Cu5  2  0.42  0.0  0.42  1.0

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