data_Y2MgZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgZn
_chemical_formula_sum   'Y2 Mg1 Zn1'
_cell_volume   100.01
_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
  Y  Y1  1  0.0  0.58  0.87  1.0
  Y  Y2  1  0.58  0.0  0.87  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.58  0.58  0.0  1.0

data_Y2MgZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2MgZn
_chemical_formula_sum   'Y4 Mg2 Zn2'
_cell_volume   200.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Y  Y0  4  0.29  0.29  0.87  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Zn  Zn2  2  0.08  0.5  -0.0  1.0

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