data_Ce4MgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75
_cell_length_b   9.75
_cell_length_c   9.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4MgRu
_chemical_formula_sum   'Ce16 Mg4 Ru4'
_cell_volume   655.51
_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
  Ce  Ce0  1  0.65  0.04  0.04  1.0
  Ce  Ce1  1  0.45  0.08  0.45  1.0
  Ce  Ce2  1  0.81  0.45  0.45  1.0
  Ce  Ce3  1  0.45  0.45  0.08  1.0
  Ce  Ce4  1  0.89  0.3  0.89  1.0
  Ce  Ce5  1  0.49  0.89  0.89  1.0
  Ce  Ce6  1  0.89  0.89  0.3  1.0
  Ce  Ce7  1  0.08  0.45  0.45  1.0
  Ce  Ce8  1  0.45  0.81  0.45  1.0
  Ce  Ce9  1  0.45  0.45  0.81  1.0
  Ce  Ce10  1  0.65  0.65  0.65  1.0
  Ce  Ce11  1  0.04  0.04  0.65  1.0
  Ce  Ce12  1  0.04  0.65  0.04  1.0
  Ce  Ce13  1  0.3  0.89  0.89  1.0
  Ce  Ce14  1  0.89  0.49  0.89  1.0
  Ce  Ce15  1  0.89  0.89  0.49  1.0
  Mg  Mg16  1  0.8  0.09  0.8  1.0
  Mg  Mg17  1  0.09  0.09  0.09  1.0
  Mg  Mg18  1  0.8  0.8  0.09  1.0
  Mg  Mg19  1  0.09  0.8  0.8  1.0
  Ru  Ru20  1  0.77  0.01  0.01  1.0
  Ru  Ru21  1  0.01  0.77  0.01  1.0
  Ru  Ru22  1  0.01  0.01  0.77  1.0
  Ru  Ru23  1  0.77  0.77  0.77  1.0

data_Ce4MgRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.75
_cell_length_b   9.75
_cell_length_c   23.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ce4MgRu
_chemical_formula_sum   'Ce48 Mg12 Ru12'
_cell_volume   1966.54
_cell_formula_units_Z   12
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  0.06  0.53  0.64  1.0
  Ce  Ce1  9  0.09  0.54  0.1  1.0
  Ce  Ce2  9  0.2  0.4  0.91  1.0
  Ce  Ce3  9  0.2  0.41  0.76  1.0
  Ce  Ce4  9  0.21  0.42  0.34  1.0
  Ce  Ce5  3  0.0  0.0  0.35  1.0
  Mg  Mg6  9  0.1  0.2  0.1  1.0
  Mg  Mg7  3  0.0  0.0  0.91  1.0
  Ru  Ru8  9  0.16  0.08  0.07  1.0
  Ru  Ru9  3  0.0  0.0  0.23  1.0

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