data_Y2Mg3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   61.13
_cell_angle_beta   61.13
_cell_angle_gamma   61.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Mg3Cu
_chemical_formula_sum   'Y2 Mg3 Cu1'
_cell_volume   140.25
_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  Y4  1  0.0  0.0  0.25  1.0
  Y  Y5  1  0.0  0.0  0.79  1.0
  Mg  Mg1  1  0.47  0.85  0.34  1.0
  Mg  Mg2  1  0.0  0.3  0.34  1.0
  Mg  Mg3  1  0.53  0.85  0.34  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Y2Mg3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   61.13
_cell_angle_beta   61.13
_cell_angle_gamma   61.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Mg3Cu
_chemical_formula_sum   'Y2 Mg3 Cu1'
_cell_volume   140.25
_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  Y0  1  0.0  0.0  0.21  1.0
  Y  Y1  1  0.0  0.0  0.75  1.0
  Mg  Mg2  1  0.15  0.47  0.66  1.0
  Mg  Mg3  1  0.15  0.53  0.66  1.0
  Mg  Mg4  1  0.7  0.0  0.66  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0

Y Y Mg Mg Mg Cu
Y Y Mg Mg Mg Cu 0 5 o o o 0 3 o o o 1 5 o o + 1 3 o o o 2 4 o o o 