data_MgZnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   4.16
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnCu2
_chemical_formula_sum   'Mg2 Zn2 Cu4'
_cell_volume   115.91
_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  0.41  0.08  0.98  1.0
  Mg  Mg5  1  0.0  0.0  0.91  1.0
  Zn  Zn6  1  0.0  0.0  0.75  1.0
  Zn  Zn7  1  0.41  0.08  0.14  1.0
  Cu  Cu0  1  0.0  0.08  0.4  1.0
  Cu  Cu1  1  0.41  0.0  0.49  1.0
  Cu  Cu2  1  0.0  0.0  0.31  1.0
  Cu  Cu3  1  0.41  0.08  0.58  1.0

data_MgZnCu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.82
_cell_length_b   4.16
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgZnCu2
_chemical_formula_sum   'Mg2 Zn2 Cu4'
_cell_volume   115.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.04  0.53  1.0
  Zn  Zn1  2  0.21  0.04  0.69  1.0
  Cu  Cu2  2  0.21  0.04  0.14  1.0
  Cu  Cu3  2  0.21  0.96  0.04  1.0

Mg Mg Zn Zn Cu Cu Cu Cu