data_Mg24Sc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54
_cell_length_b   9.54
_cell_length_c   9.54
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg24Sc5
_chemical_formula_sum   'Mg24 Sc5'
_cell_volume   667.4
_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  0.99  0.01  0.08  1.0
  Mg  Mg1  1  0.01  0.99  0.08  1.0
  Mg  Mg2  1  0.99  0.99  0.93  1.0
  Mg  Mg3  1  0.51  0.51  0.42  1.0
  Mg  Mg4  1  0.99  0.93  0.99  1.0
  Mg  Mg5  1  0.51  0.42  0.51  1.0
  Mg  Mg6  1  0.01  0.08  0.99  1.0
  Mg  Mg7  1  0.99  0.08  0.01  1.0
  Mg  Mg8  1  0.08  0.01  0.99  1.0
  Mg  Mg9  1  0.08  0.99  0.01  1.0
  Mg  Mg10  1  0.42  0.51  0.51  1.0
  Mg  Mg11  1  0.93  0.99  0.99  1.0
  Mg  Mg12  1  0.42  0.58  0.92  1.0
  Mg  Mg13  1  0.58  0.42  0.92  1.0
  Mg  Mg14  1  0.92  0.92  0.58  1.0
  Mg  Mg15  1  0.58  0.58  0.09  1.0
  Mg  Mg16  1  0.92  0.58  0.92  1.0
  Mg  Mg17  1  0.58  0.09  0.58  1.0
  Mg  Mg18  1  0.58  0.92  0.42  1.0
  Mg  Mg19  1  0.42  0.92  0.58  1.0
  Mg  Mg20  1  0.92  0.58  0.42  1.0
  Mg  Mg21  1  0.92  0.42  0.58  1.0
  Mg  Mg22  1  0.09  0.58  0.58  1.0
  Mg  Mg23  1  0.58  0.92  0.92  1.0
  Sc  Sc24  1  0.48  0.52  0.48  1.0
  Sc  Sc25  1  0.52  0.48  0.48  1.0
  Sc  Sc26  1  0.48  0.48  0.52  1.0
  Sc  Sc27  1  0.02  0.02  0.02  1.0
  Sc  Sc28  1  0.0  0.0  0.0  1.0

data_Mg24Sc5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.57
_cell_length_b   15.57
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg24Sc5
_chemical_formula_sum   'Mg72 Sc15'
_cell_volume   2002.21
_cell_formula_units_Z   3
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Mg  Mg0  18  0.05  0.02  0.03  1.0
  Mg  Mg1  18  0.11  0.38  0.31  1.0
  Mg  Mg2  9  0.0  0.5  0.08  1.0
  Mg  Mg3  9  0.02  0.04  0.97  1.0
  Mg  Mg4  9  0.03  0.06  0.48  1.0
  Mg  Mg5  9  0.1  0.55  0.48  1.0
  Sc  Sc6  9  0.02  0.01  0.49  1.0
  Sc  Sc7  3  0.0  0.0  -0.0  1.0
  Sc  Sc8  3  0.0  0.0  0.02  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sc Sc Sc Sc Sc