data_Mg5Zn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Zn3
_chemical_formula_sum   'Mg5 Zn3'
_cell_volume   153.44
_cell_formula_units_Z   1
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  0.0  1.0
  Mg  Mg1  1  0.92  0.25  0.0  1.0
  Mg  Mg2  1  0.92  0.75  0.0  1.0
  Mg  Mg3  1  0.16  0.0  0.22  1.0
  Mg  Mg4  1  0.51  0.0  0.22  1.0
  Zn  Zn5  1  0.84  0.0  0.0  1.0
  Zn  Zn6  1  0.84  0.52  0.22  1.0
  Zn  Zn7  1  0.84  0.48  0.22  1.0

data_Mg5Zn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   99.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Zn3
_chemical_formula_sum   'Mg5 Zn3'
_cell_volume   153.44
_cell_formula_units_Z   1
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  0.0  1.0
  Mg  Mg1  1  0.0  0.92  0.25  1.0
  Mg  Mg2  1  0.0  0.92  0.75  1.0
  Mg  Mg3  1  0.22  0.16  0.0  1.0
  Mg  Mg4  1  0.22  0.51  0.0  1.0
  Zn  Zn5  1  0.0  0.84  0.0  1.0
  Zn  Zn6  1  0.22  0.84  0.48  1.0
  Zn  Zn7  1  0.22  0.84  0.52  1.0

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