data_MgZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn
_chemical_formula_sum   'Mg4 Zn4'
_cell_volume   210.87
_cell_formula_units_Z   4
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  0.0  0.0  0.65  1.0
  Mg  Mg1  1  0.0  0.0  0.95  1.0
  Mg  Mg2  1  0.4  0.38  0.95  1.0
  Mg  Mg3  1  0.0  0.77  0.65  1.0
  Zn  Zn4  1  0.4  0.38  0.27  1.0
  Zn  Zn5  1  0.0  0.77  0.57  1.0
  Zn  Zn6  1  0.0  0.77  0.33  1.0
  Zn  Zn7  1  0.4  0.38  0.03  1.0

data_MgZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn
_chemical_formula_sum   'Mg4 Zn4'
_cell_volume   210.87
_cell_formula_units_Z   4
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  -0.0  0.77  0.65  1.0
  Mg  Mg1  1  0.0  0.0  0.65  1.0
  Mg  Mg2  1  0.0  0.0  0.95  1.0
  Mg  Mg3  1  0.4  0.38  0.95  1.0
  Zn  Zn4  1  -0.0  0.77  0.33  1.0
  Zn  Zn5  1  -0.0  0.77  0.57  1.0
  Zn  Zn6  1  0.4  0.38  0.03  1.0
  Zn  Zn7  1  0.4  0.38  0.27  1.0

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