data_Mg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Mo
_chemical_formula_sum   'Mg16 Mo8'
_cell_volume   498.32
_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
  Mg  Mg0  1  0.57  0.72  0.72  1.0
  Mg  Mg1  1  0.72  0.57  0.72  1.0
  Mg  Mg2  1  0.72  0.72  0.57  1.0
  Mg  Mg3  1  0.57  0.57  0.57  1.0
  Mg  Mg4  1  0.29  0.29  0.73  1.0
  Mg  Mg5  1  0.29  0.73  0.29  1.0
  Mg  Mg6  1  0.73  0.29  0.29  1.0
  Mg  Mg7  1  0.85  0.29  0.29  1.0
  Mg  Mg8  1  0.29  0.85  0.29  1.0
  Mg  Mg9  1  0.29  0.29  0.85  1.0
  Mg  Mg10  1  0.44  0.44  1.0  1.0
  Mg  Mg11  1  0.44  1.0  0.44  1.0
  Mg  Mg12  1  1.0  0.44  0.44  1.0
  Mg  Mg13  1  0.88  0.44  0.44  1.0
  Mg  Mg14  1  0.44  0.88  0.44  1.0
  Mg  Mg15  1  0.44  0.44  0.88  1.0
  Mo  Mo16  1  0.63  0.63  0.63  1.0
  Mo  Mo17  1  0.24  0.24  0.63  1.0
  Mo  Mo18  1  0.24  0.63  0.24  1.0
  Mo  Mo19  1  0.63  0.24  0.24  1.0
  Mo  Mo20  1  0.1  0.1  0.1  1.0
  Mo  Mo21  1  0.2  0.2  0.1  1.0
  Mo  Mo22  1  0.2  0.1  0.2  1.0
  Mo  Mo23  1  0.1  0.2  0.2  1.0

data_Mg2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   21.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2Mo
_chemical_formula_sum   'Mg48 Mo24'
_cell_volume   1494.95
_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
  Mg  Mg0  9  0.04  0.52  0.08  1.0
  Mg  Mg1  9  0.04  0.52  0.23  1.0
  Mg  Mg2  9  0.1  0.05  0.33  1.0
  Mg  Mg3  9  0.19  0.37  0.52  1.0
  Mg  Mg4  9  0.19  0.37  0.37  1.0
  Mg  Mg5  3  0.0  0.0  0.43  1.0
  Mo  Mo6  9  0.07  0.03  0.84  1.0
  Mo  Mo7  9  0.07  0.54  0.29  1.0
  Mo  Mo8  3  0.0  0.0  0.37  1.0
  Mo  Mo9  3  0.0  0.0  0.9  1.0

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