data_Mg5Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   7.61
_cell_angle_alpha   95.31
_cell_angle_beta   95.31
_cell_angle_gamma   144.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Mo3
_chemical_formula_sum   'Mg10 Mo6'
_cell_volume   310.88
_cell_formula_units_Z   2
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  0.64  0.52  0.24  1.0
  Mg  Mg1  1  0.46  0.95  0.08  1.0
  Mg  Mg2  1  0.84  0.0  0.67  1.0
  Mg  Mg3  1  0.64  0.48  0.24  1.0
  Mg  Mg4  1  0.42  0.84  0.91  1.0
  Mg  Mg5  1  0.46  0.05  0.08  1.0
  Mg  Mg6  1  0.1  0.01  0.22  1.0
  Mg  Mg7  1  0.18  0.0  0.33  1.0
  Mg  Mg8  1  0.42  0.16  0.91  1.0
  Mg  Mg9  1  0.1  0.99  0.22  1.0
  Mo  Mo10  1  0.6  0.18  0.24  1.0
  Mo  Mo11  1  0.07  0.96  0.53  1.0
  Mo  Mo12  1  0.86  0.0  0.1  1.0
  Mo  Mo13  1  0.11  0.0  0.66  1.0
  Mo  Mo14  1  0.07  0.04  0.53  1.0
  Mo  Mo15  1  0.6  0.82  0.24  1.0

data_Mg5Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.21
_cell_length_b   7.61
_cell_length_c   8.65
_cell_angle_alpha   84.69
_cell_angle_beta   72.49
_cell_angle_gamma   72.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Mo3
_chemical_formula_sum   'Mg10 Mo6'
_cell_volume   310.88
_cell_formula_units_Z   2
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  0.0  0.33  0.82  1.0
  Mg  Mg1  1  0.0  0.67  0.16  1.0
  Mg  Mg2  1  0.01  0.22  0.89  1.0
  Mg  Mg3  1  0.05  0.08  0.49  1.0
  Mg  Mg4  1  0.16  0.91  0.42  1.0
  Mg  Mg5  1  0.48  0.24  0.88  1.0
  Mg  Mg6  1  0.52  0.24  0.85  1.0
  Mg  Mg7  1  0.84  0.91  0.73  1.0
  Mg  Mg8  1  0.95  0.08  0.58  1.0
  Mg  Mg9  1  0.99  0.22  0.91  1.0
  Mo  Mo10  1  0.0  0.1  0.14  1.0
  Mo  Mo11  1  0.0  0.66  0.89  1.0
  Mo  Mo12  1  0.04  0.53  0.89  1.0
  Mo  Mo13  1  0.18  0.24  0.22  1.0
  Mo  Mo14  1  0.82  0.24  0.58  1.0
  Mo  Mo15  1  0.96  0.53  0.97  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mo Mo Mo Mo Mo Mo
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mo Mo Mo Mo Mo Mo 0 3 o o o 1 5 o + o 1 4 o o - 2 11 + - o 2 14 + o o 2 13 + o o 5 8 o o - 5 10 o o o 6 9 o - o 6 7 o o o 6 12 - o o 7 9 o - o 9 12 - + o 11 14 o + o 11 13 o + o 12 15 o - o 