data_Ce2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.4
_cell_length_b   10.4
_cell_length_c   10.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Mg
_chemical_formula_sum   'Ce16 Mg8'
_cell_volume   795.11
_cell_formula_units_Z   8
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
  Ce  Ce0  1  0.84  0.51  0.51  1.0
  Ce  Ce1  1  0.51  0.84  0.51  1.0
  Ce  Ce2  1  0.84  0.84  0.84  1.0
  Ce  Ce3  1  0.51  0.51  0.84  1.0
  Ce  Ce4  1  0.03  0.03  0.29  1.0
  Ce  Ce5  1  0.77  0.03  0.03  1.0
  Ce  Ce6  1  0.03  0.77  0.03  1.0
  Ce  Ce7  1  0.03  0.29  0.03  1.0
  Ce  Ce8  1  0.29  0.03  0.03  1.0
  Ce  Ce9  1  0.03  0.03  0.77  1.0
  Ce  Ce10  1  0.35  0.35  0.1  1.0
  Ce  Ce11  1  0.61  0.35  0.35  1.0
  Ce  Ce12  1  0.35  0.61  0.35  1.0
  Ce  Ce13  1  0.35  0.1  0.35  1.0
  Ce  Ce14  1  0.1  0.35  0.35  1.0
  Ce  Ce15  1  0.35  0.35  0.61  1.0
  Mg  Mg16  1  0.77  0.77  0.93  1.0
  Mg  Mg17  1  0.93  0.93  0.93  1.0
  Mg  Mg18  1  0.77  0.93  0.77  1.0
  Mg  Mg19  1  0.93  0.77  0.77  1.0
  Mg  Mg20  1  0.61  0.61  0.45  1.0
  Mg  Mg21  1  0.45  0.45  0.45  1.0
  Mg  Mg22  1  0.61  0.45  0.61  1.0
  Mg  Mg23  1  0.45  0.61  0.61  1.0

data_Ce2Mg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.4
_cell_length_b   10.4
_cell_length_c   25.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ce2Mg
_chemical_formula_sum   'Ce48 Mg24'
_cell_volume   2385.34
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ce  Ce0  9  0.09  0.17  0.56  1.0
  Ce  Ce1  9  0.09  0.17  0.89  1.0
  Ce  Ce2  9  0.11  0.22  0.38  1.0
  Ce  Ce3  9  0.17  0.09  0.73  1.0
  Ce  Ce4  9  0.17  0.09  0.06  1.0
  Ce  Ce5  3  0.0  0.0  0.16  1.0
  Mg  Mg6  9  0.05  0.11  0.17  1.0
  Mg  Mg7  9  0.11  0.05  0.44  1.0
  Mg  Mg8  3  0.0  0.0  0.07  1.0
  Mg  Mg9  3  0.0  0.0  0.55  1.0

Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Mg Mg Mg Mg Mg Mg Mg Mg
Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Mg Mg Mg Mg Mg Mg Mg Mg 0 22 o o o 0 20 o o o 0 14 + o o 1 23 o o o 1 13 o + o 1 20 o o o 2 16 o o o 2 18 o o o 2 19 o o o 3 10 o o + 3 23 o o o 3 22 o o o 4 8 o o o 4 7 o o o 5 17 o - - 6 17 - o - 7 8 o o o 9 17 - - o 10 13 o o o 10 14 o o o 11 21 o o o 12 21 o o o 13 14 o o o 15 21 o o o 20 22 o o o 20 23 o o o 22 23 o o o 