data_MgZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3
_chemical_formula_sum   'Mg4 Zn12'
_cell_volume   260.01
_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  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.64  1.0
  Mg  Mg2  1  0.0  0.28  0.32  1.0
  Mg  Mg3  1  0.84  0.64  0.97  1.0
  Zn  Zn4  1  0.58  0.46  0.0  1.0
  Zn  Zn5  1  0.58  0.46  0.64  1.0
  Zn  Zn6  1  0.0  0.68  0.97  1.0
  Zn  Zn7  1  0.62  0.08  0.97  1.0
  Zn  Zn8  1  0.46  0.84  0.32  1.0
  Zn  Zn9  1  0.84  0.0  0.0  1.0
  Zn  Zn10  1  0.84  0.0  0.64  1.0
  Zn  Zn11  1  0.42  0.46  0.0  1.0
  Zn  Zn12  1  0.42  0.46  0.64  1.0
  Zn  Zn13  1  0.38  0.08  0.97  1.0
  Zn  Zn14  1  0.23  0.84  0.32  1.0
  Zn  Zn15  1  0.84  0.24  0.32  1.0

data_MgZn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3
_chemical_formula_sum   'Mg4 Zn12'
_cell_volume   260.01
_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  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.64  1.0
  Mg  Mg2  1  0.0  0.28  0.32  1.0
  Mg  Mg3  1  0.84  0.64  0.97  1.0
  Zn  Zn4  1  0.0  0.68  0.97  1.0
  Zn  Zn5  1  0.23  0.84  0.32  1.0
  Zn  Zn6  1  0.38  0.08  0.97  1.0
  Zn  Zn7  1  0.42  0.46  0.0  1.0
  Zn  Zn8  1  0.42  0.46  0.64  1.0
  Zn  Zn9  1  0.46  0.84  0.32  1.0
  Zn  Zn10  1  0.58  0.46  0.0  1.0
  Zn  Zn11  1  0.58  0.46  0.64  1.0
  Zn  Zn12  1  0.62  0.08  0.97  1.0
  Zn  Zn13  1  0.84  0.0  0.0  1.0
  Zn  Zn14  1  0.84  0.0  0.64  1.0
  Zn  Zn15  1  0.84  0.24  0.32  1.0

Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn
Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 9 - o o 1 10 - o o 2 15 - o o 3 6 + o o 4 11 o o o 5 12 o o o 7 13 o o o 7 9 o o + 8 14 o o o 