data_MgZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.43
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   92.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3
_chemical_formula_sum   'Mg1 Zn3'
_cell_volume   68.33
_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
  Zn  Zn1  1  0.2  0.21  0.87  1.0
  Zn  Zn2  1  0.39  0.0  0.57  1.0
  Zn  Zn3  1  0.57  0.21  0.27  1.0

data_MgZn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.43
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   92.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3
_chemical_formula_sum   'Mg1 Zn3'
_cell_volume   68.33
_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
  Zn  Zn1  1  0.2  0.21  0.87  1.0
  Zn  Zn2  1  0.39  0.0  0.57  1.0
  Zn  Zn3  1  0.57  0.21  0.27  1.0

Mg Zn Zn Zn
Mg Zn Zn Zn 0 1 o o - 0 3 o o o 0 3 - o o 1 2 o o o 1 3 o o + 2 3 o o o 