data_MgZnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   8.16
_cell_angle_alpha   152.85
_cell_angle_beta   152.85
_cell_angle_gamma   38.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnCu2
_chemical_formula_sum   'Mg2 Zn2 Cu4'
_cell_volume   113.15
_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  0.0  0.81  1.0
  Mg  Mg5  1  0.0  0.0  0.59  1.0
  Zn  Zn6  1  0.0  0.92  0.85  1.0
  Zn  Zn7  1  0.92  0.0  0.85  1.0
  Cu  Cu0  1  0.0  0.92  0.0  1.0
  Cu  Cu1  1  0.92  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.8  1.0
  Cu  Cu3  1  0.0  0.0  0.6  1.0

data_MgZnCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   109.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZnCu2
_chemical_formula_sum   'Mg4 Zn4 Cu8'
_cell_volume   226.3
_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  2  0.09  0.5  0.59  1.0
  Mg  Mg1  2  0.31  0.5  0.81  1.0
  Zn  Zn2  4  0.39  0.46  0.93  1.0
  Cu  Cu3  4  0.04  0.96  0.08  1.0
  Cu  Cu4  2  0.1  0.5  0.6  1.0
  Cu  Cu5  2  0.3  0.5  0.8  1.0

Mg Mg Zn Zn Cu Cu Cu Cu